1,3-Dimethyl-1H-pyrazole

Introduction

CAS No. :	694-48-4	MDL No. :	MFCD00036665
Formula :	C5H8N2	Boiling Point :	-
Linear Structure Formula :	C3H2N2(CH3)2	InChI Key :	NODLZCJDRXTSJO-UHFFFAOYSA-N
M.W :	96.13	Pubchem ID :	79096
Synonyms :		Chemical Name :	1,3-Dimethyl-1H-pyrazole

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 :	0.0
Molar Refractivity :	28.46
TPSA :	17.82 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.83
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) :	-1.36
Solubility :	4.18 mg/ml ; 0.0435 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	25.3 mg/ml ; 0.264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	7.67 mg/ml ; 0.0798 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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