Pyrazole-3-carboxaldehyde

Introduction

CAS No. :	3920-50-1	MDL No. :	MFCD00129925
Formula :	C4H4N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICFGFAUMBISMLR-UHFFFAOYSA-N
M.W :	96.09	Pubchem ID :	12218383
Synonyms :		Chemical Name :	Pyrazole-3-carboxaldehyde

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.98
TPSA :	45.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	0.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	12.0 mg/ml ; 0.125 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	28.9 mg/ml ; 0.3 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	7.69 mg/ml ; 0.08 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine