Ethyl 3-Cyclopropylpyrazole-4-carboxylate

Introduction

CAS No. :	1246471-38-4	MDL No. :	MFCD17171378
Formula :	C9H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGCJVGPZFAUPOM-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	22308505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.14
TPSA :	54.98 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.38 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	3.18 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.872 mg/ml ; 0.00484 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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