3-Iodo-1,4-dimethyl-1H-pyrazole

Introduction

CAS No. :	1395443-04-5	MDL No. :	MFCD23769065
Formula :	C5H7IN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DZKLEICJWIZWGU-UHFFFAOYSA-N
M.W :	222.03	Pubchem ID :	57883344
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	41.17
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.726 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (Ali) :	-1.25
Solubility :	12.4 mg/ml ; 0.0558 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.6 mg/ml ; 0.00721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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