4-Bromo-1-methyl-5-phenyl-1H-pyrazole

Introduction

CAS No. :	105994-77-2	MDL No. :	MFCD04038958
Formula :	C10H9BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUUUUDBHEZCADX-UHFFFAOYSA-N
M.W :	237.10	Pubchem ID :	2795477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.63
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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0747 mg/ml ; 0.000315 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.578 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0159 mg/ml ; 0.0000671 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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