3-(4-Methoxyphenyl)-1H-pyrazole

Introduction

CAS No. :	27069-17-6	MDL No. :	MFCD00112008
Formula :	C10H10N2O	Boiling Point :	-
Linear Structure Formula :	(H)C3N2H2C6H4(OCH3)	InChI Key :	QUSABYOAMXPMQH-UHFFFAOYSA-N
M.W :	174.20	Pubchem ID :	599984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.52
TPSA :	37.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.459 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	0.942 mg/ml ; 0.00541 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0232 mg/ml ; 0.000133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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