1-Benzyl-4-iodo-1H-pyrazole

Introduction

CAS No. :	50877-42-4	MDL No. :	MFCD04038745
Formula :	C10H9IN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVEYRBGIYMWFPB-UHFFFAOYSA-N
M.W :	284.10	Pubchem ID :	3794579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.69
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0624 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.901 mg/ml ; 0.00317 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.015 mg/ml ; 0.0000528 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

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

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