3-Cyclopropyl-4-nitro-1H-pyrazole

Introduction

CAS No. :	1249581-67-6	MDL No. :	MFCD16249530
Formula :	C6H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRYNUOFZIOHDEB-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	56777242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.88
TPSA :	74.5 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.72 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	0.667 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	9.66 mg/ml ; 0.0631 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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