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1-(4-Methoxybenzyl)-1H-pyrazole-4-carboxylic acid

1-(4-Methoxybenzyl)-1H-pyrazole-4-carboxylic acid

CAS No. :1105039-93-7MDL No. :MFCD08456928Formula :C12H12N2O3Boiling Point :No data availableLinear Structure Formula :-

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CAS No. :1105039-93-7 Brand :Qitai
Formula :C12H12N2O3 M.W :232.24

Introduction

CAS No. :1105039-93-7 MDL No. :MFCD08456928
Formula : C12H12N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JMWJJDKQQMMJRG-UHFFFAOYSA-N
M.W : 232.24 Pubchem ID :43565362
Synonyms :

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.43
TPSA : 64.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.33
Solubility : 1.08 mg/ml ; 0.00465 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.21 mg/ml ; 0.00522 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.335 mg/ml ; 0.00144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77
Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram: