1-Methyl-1H-pyrazol-5-amine

Introduction

CAS No. :	1192-21-8	MDL No. :	MFCD00068156
Formula :	C4H7N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JESRNIJXVIFVOV-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	136927
Synonyms :		Chemical Name :	1-Methyl-1H-pyrazol-5-amine

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.89
TPSA :	43.84 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	0.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	12.2 mg/ml ; 0.125 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	42.6 mg/ml ; 0.439 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	43.0 mg/ml ; 0.443 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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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