tert-Butyl 4-formyl-1H-pyrazole-1-carboxylate

Introduction

CAS No. :	821767-61-7	MDL No. :	MFCD19707636
Formula :	C9H12N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CVBRMQQRHHCMKV-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	23138497
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.82
TPSA :	61.19 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	4.22 mg/ml ; 0.0215 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	2.82 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	10.7 mg/ml ; 0.0547 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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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