4-Fluoro-1H-pyrazole

Introduction

CAS No. :	35277-02-2	MDL No. :	MFCD10699125
Formula :	C3H3FN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYXJXPHWRBWEEB-UHFFFAOYSA-N
M.W :	86.07	Pubchem ID :	141992
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	18.55
TPSA :	28.68 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	13.8 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (Ali) :	0.17
Solubility :	127.0 mg/ml ; 1.47 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	3.36 mg/ml ; 0.0391 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

Signal Word:	Danger	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H318-H335	Packing Group:
GHS Pictogram:

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