1-(Difluoromethyl)-4-iodo-1H-pyrazole

Introduction

CAS No. :	1041205-43-9	MDL No. :	MFCD18633160
Formula :	C4H3F2IN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMZIHPOJBPKGDR-UHFFFAOYSA-N
M.W :	243.98	Pubchem ID :	57930964
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.31
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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.392 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	4.53 mg/ml ; 0.0186 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	2.6 mg/ml ; 0.0106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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