5-Bromo-1-methyl-3-phenyl-1H-pyrazole

Introduction

CAS No. :	1188116-65-5	MDL No. :	MFCD09749552
Formula :	C10H9BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WILDUCFAXIIARO-UHFFFAOYSA-N
M.W :	237.10	Pubchem ID :	71647960
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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0463 mg/ml ; 0.000195 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.263 mg/ml ; 0.00111 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 :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine