1-Methylpyrazole

Introduction

CAS No. :	930-36-9	MDL No. :	MFCD00144943
Formula :	C4H6N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UQFQONCQIQEYPJ-UHFFFAOYSA-N
M.W :	82.10	Pubchem ID :	70255
Synonyms :

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 :	0.0
Molar Refractivity :	23.49
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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	6.36 mg/ml ; 0.0775 mol/l
Class :	Very soluble
Log S (Ali) :	-0.16
Solubility :	56.3 mg/ml ; 0.685 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	17.1 mg/ml ; 0.208 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:	P210-P233-P240-P241-P242-P243-P264-P280-P303+P361+P353-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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