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

Introduction

CAS No. :	863504-84-1	MDL No. :	MFCD13194910
Formula :	C8H13N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLWKHFGJHAEQPD-UHFFFAOYSA-N
M.W :	183.21	Pubchem ID :	51358380
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.83
TPSA :	70.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.95 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	1.08 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	20.5 mg/ml ; 0.112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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