4-(tert-Butyl)-1H-pyrazole

Introduction

CAS No. :	105285-21-0	MDL No. :	MFCD11847492
Formula :	C7H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SFRZJVGGJFNWHZ-UHFFFAOYSA-N
M.W :	124.18	Pubchem ID :	14969657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.86
TPSA :	28.68 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	0.888 mg/ml ; 0.00715 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	0.954 mg/ml ; 0.00768 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.493 mg/ml ; 0.00397 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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