4-Methyl-1H-pyrazole

Introduction

CAS No. :	7554-65-6	MDL No. :	MFCD00005245
Formula :	C4H6N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RIKMMFOAQPJVMX-UHFFFAOYSA-N
M.W :	82.10	Pubchem ID :	3406
Synonyms :	4-Methylpyrazole;Antizol;Fomepizolum;Antizol-Vet	Chemical Name :	4-Methyl-1H-pyrazole

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.55
TPSA :	28.68 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	3.83 mg/ml ; 0.0467 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	14.4 mg/ml ; 0.176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	2.55 mg/ml ; 0.0311 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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