tert-Butyl 1H-pyrazole-1-carboxylate

Introduction

CAS No. :	219580-32-2	MDL No. :	MFCD00800729
Formula :	C8H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BSJFXAFLSWDUPK-UHFFFAOYSA-N
M.W :	168.19	Pubchem ID :	14499414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.43
TPSA :	44.12 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	1.94 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	1.55 mg/ml ; 0.00924 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	8.39 mg/ml ; 0.0499 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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