1-Isopropyl-1H-pyrazole

Introduction

CAS No. :	18952-87-9	MDL No. :	MFCD07468920
Formula :	C6H10N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ANMVTDVBEDVFRB-UHFFFAOYSA-N
M.W :	110.16	Pubchem ID :	13469816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.1
TPSA :	17.82 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	3.44 mg/ml ; 0.0312 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	14.2 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	7.45 mg/ml ; 0.0676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

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

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