3-Amino-1H-pyrazole-4-carbonitrile

Introduction

CAS No. :	16617-46-2	MDL No. :	MFCD00005237
Formula :	C4H4N4	Boiling Point :	No data available
Linear Structure Formula :	C3H2N2(CN)(NH2)	InChI Key :	FFNKBQRKZRMYCL-UHFFFAOYSA-N
M.W :	108.10	Pubchem ID :	85515
Synonyms :		Chemical Name :	3-Amino-1H-pyrazole-4-carbonitrile

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.71
TPSA :	78.49 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.29
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	9.4 mg/ml ; 0.0869 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	4.89 mg/ml ; 0.0452 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	13.7 mg/ml ; 0.127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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