5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile

C13H9ClN4O — CID 63789495

IUPAC5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile
SMILESCOCc1nn(-c2ccc(C#N)cc2)c(Cl)c1C#N
InChIInChI=1S/C13H9ClN4O/c1-19-8-12-11(7-16)13(14)18(17-12)10-4-2-9(6-15)3-5-10/h2-5H,8H2,1H3
InChIKeyDGBOZOWFRZVCTH-UHFFFAOYSA-N
MW272.70 g/mol
LogP2.42
Rot. Bonds3

About 5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile

5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile (PubChem CID 63789495) has the molecular formula C13H9ClN4O and a molecular weight of 272.70 g/mol. Its IUPAC name is 5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile
PubChem CID63789495
Molecular FormulaC13H9ClN4O
Molecular Weight272.70 g/mol
Exact Mass272.05
IUPAC Name5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile
SMILESCOCc1nn(-c2ccc(C#N)cc2)c(Cl)c1C#N
InChIInChI=1S/C13H9ClN4O/c1-19-8-12-11(7-16)13(14)18(17-12)10-4-2-9(6-15)3-5-10/h2-5H,8H2,1H3
InChIKeyDGBOZOWFRZVCTH-UHFFFAOYSA-N
XLogP2.42
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile (CID 63789495) is 5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile is COCc1nn(-c2ccc(C#N)cc2)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile?
The InChIKey is DGBOZOWFRZVCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O/c1-19-8-12-11(7-16)13(14)18(17-12)10-4-2-9(6-15)3-5-10/h2-5H,8H2,1H3.
What are the key properties of 5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile?
5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile has a molecular weight of 272.70 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 63789495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).