1,3-Dimethyl-1H-pyrazole-5-carboxamide

Introduction

CAS No. :	136678-93-8	MDL No. :	MFCD00833259
Formula :	C6H9N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RKOPPJWNONMZGZ-UHFFFAOYSA-N
M.W :	139.16	Pubchem ID :	2736302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.55
TPSA :	60.91 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	17.3 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	30.1 mg/ml ; 0.217 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	25.0 mg/ml ; 0.179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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

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