1572-10-7 3-Amino-5-phenylpyrazole

Introduction

CAS No. :	1572-10-7	MDL No. :	MFCD00191749
Formula :	C9H9N3	Boiling Point :	-
Linear Structure Formula :	C3H2N2(C6H5)NH2	InChI Key :	PWSZRRFDVPMZGM-UHFFFAOYSA-N
M.W :	159.19	Pubchem ID :	136655
Synonyms :		Chemical Name :	3-Amino-5-phenylpyrazole

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.43
TPSA :	54.7 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.629 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.821 mg/ml ; 0.00516 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0662 mg/ml ; 0.000416 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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