5-Methyl-1H-pyrazol-3-amine

Introduction

CAS No. :	31230-17-8	MDL No. :	MFCD00075180
Formula :	C4H7N3	Boiling Point :	-
Linear Structure Formula :	C3H2N2(NH2)CH3	InChI Key :	FYTLHYRDGXRYEY-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	93146
Synonyms :		Chemical Name :	5-Methyl-1H-pyrazol-3-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 :	2.0
Molar Refractivity :	27.96
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	7.02 mg/ml ; 0.0723 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	10.2 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.18
Solubility :	6.43 mg/ml ; 0.0662 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine