5-Chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

Introduction

CAS No. :	27006-76-4	MDL No. :	MFCD00052538
Formula :	C6H7ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZRSMNYUEXXEBL-UHFFFAOYSA-N
M.W :	158.59	Pubchem ID :	2777397
Synonyms :		Chemical Name :	5-Chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

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 :	0.0
Molar Refractivity :	38.85
TPSA :	34.89 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.54 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	6.55 mg/ml ; 0.0413 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	2.91 mg/ml ; 0.0184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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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