5-Cyclopropyl-1H-pyrazol-3-amine

Introduction

CAS No. :	175137-46-9	MDL No. :	MFCD00067985
Formula :	C6H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXVAGCQKBDMKPG-UHFFFAOYSA-N
M.W :	123.16	Pubchem ID :	2758014
Synonyms :		Chemical Name :	5-Cyclopropyl-1H-pyrazol-3-amine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.46
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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	7.32 mg/ml ; 0.0594 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	8.59 mg/ml ; 0.0697 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	4.58 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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