4-Aminopyrazole

Introduction

CAS No. :	28466-26-4	MDL No. :	MFCD01693729
Formula :	C3H5N3	Boiling Point :	-
Linear Structure Formula :	C3H3N2(NH2)	InChI Key :	AXINVSXSGNSVLV-UHFFFAOYSA-N
M.W :	83.09	Pubchem ID :	78035
Synonyms :		Chemical Name :	4-Aminopyrazole

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	22.99
TPSA :	54.7 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.16
Log Po/w (XLOGP3) :	-1.09
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.29
Solubility :	43.1 mg/ml ; 0.519 mol/l
Class :	Very soluble
Log S (Ali) :	0.43
Solubility :	224.0 mg/ml ; 2.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	14.3 mg/ml ; 0.173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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