tert-Butyl 3-methyl-1H-pyrazole-1-carboxylate

Introduction

CAS No. :	186551-70-2	MDL No. :	MFCD21609566
Formula :	C9H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODYFCIJRCTUHSV-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	21035385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.39
TPSA :	44.12 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.02 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.648 mg/ml ; 0.00355 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	3.67 mg/ml ; 0.0201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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