Ethyl 5-iodo-1-methyl-1H-pyrazole-4-carboxylate

Introduction

CAS No. :	754219-01-7	MDL No. :	MFCD21362331
Formula :	C7H9IN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGTMQHLEJKSRLJ-UHFFFAOYSA-N
M.W :	280.06	Pubchem ID :	57681171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.29
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	1.1 mg/ml ; 0.00394 mol/l
Class :	Soluble
Log S (Ali) :	-1.66
Solubility :	6.12 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.66 mg/ml ; 0.00594 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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