1-Methyl-1H-pyrazole-3-carboxamide

Introduction

CAS No. :	89179-62-4	MDL No. :	MFCD00464006
Formula :	C5H7N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DBSMXZFYDNXILM-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	13464586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.58
TPSA :	60.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	-0.56
Log Po/w (WLOGP) :	-0.48
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	-0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	30.8 mg/ml ; 0.247 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	70.5 mg/ml ; 0.563 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	56.7 mg/ml ; 0.453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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