1-Cyclopropyl-1H-pyrazole-4-carbaldehyde

Introduction

CAS No. :	1082066-00-9	MDL No. :	MFCD19687735
Formula :	C7H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHABDBBXXQVOHP-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	57416914
Synonyms :		Chemical Name :	1-Cyclopropyl-1H-pyrazole-4-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.38
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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	13.1 mg/ml ; 0.0962 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	49.5 mg/ml ; 0.363 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	16.1 mg/ml ; 0.118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

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

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