5-Nitro-3-pyrazolecarboxylic acid

Introduction

CAS No. :	198348-89-9	MDL No. :	MFCD00192356
Formula :	C4H3N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HKYHBMLIEAMWRO-UHFFFAOYSA-N
M.W :	157.08	Pubchem ID :	86222684
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.37
TPSA :	111.8 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.4
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-0.97
Log Po/w (SILICOS-IT) :	-1.56
Consensus Log Po/w :	-0.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	10.6 mg/ml ; 0.0677 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.12 mg/ml ; 0.00711 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.02
Solubility :	166.0 mg/ml ; 1.05 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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