3-(Thiophen-2-yl)-1H-pyrazole-4-carbaldehyde

Introduction

CAS No. :	26033-27-2	MDL No. :	MFCD02677688
Formula :	C8H6N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDQIKYLVCQKLHT-UHFFFAOYSA-N
M.W :	178.21	Pubchem ID :	737231
Synonyms :		Chemical Name :	3-(Thiophen-2-yl)-1H-pyrazole-4-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.29
TPSA :	73.99 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.42 mg/ml ; 0.00799 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.11 mg/ml ; 0.00624 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.192 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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