1,5-Dimethyl-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	5744-59-2	MDL No. :	MFCD00085040
Formula :	C6H8N2O2	Boiling Point :	-
Linear Structure Formula :	N(CH3)NC(COOH)CHC(CH3)	InChI Key :	PXRXGHUTKHXUGF-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	587757
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.41
TPSA :	55.12 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	6.68 mg/ml ; 0.0477 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	8.5 mg/ml ; 0.0606 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	41.3 mg/ml ; 0.294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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