3,4-Dimethyl-1H-pyrazole

Introduction

CAS No. :	2820-37-3	MDL No. :	MFCD00462154
Formula :	C5H8N2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)2C3N2H2	InChI Key :	VQTVFIMEENGCJA-UHFFFAOYSA-N
M.W :	96.13	Pubchem ID :	137735
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.52
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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	2.52 mg/ml ; 0.0262 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	6.49 mg/ml ; 0.0675 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	1.15 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Danger	Class:
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:
Hazard Statements:	H302-H318-H412	Packing Group:
GHS Pictogram:

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