4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile

C14H10Cl2FN3O — CID 18936031

IUPAC4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile
SMILESC=CCOc1cc(-c2nn(C)c(C#N)c2Cl)c(F)cc1Cl
InChIInChI=1S/C14H10Cl2FN3O/c1-3-4-21-12-5-8(10(17)6-9(12)15)14-13(16)11(7-18)20(2)19-14/h3,5-6H,1,4H2,2H3
InChIKeyZEDOMOCQIANFNZ-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.97
Rot. Bonds4

About 4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile

4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile (PubChem CID 18936031) has the molecular formula C14H10Cl2FN3O and a molecular weight of 326.16 g/mol. Its IUPAC name is 4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile
PubChem CID18936031
Molecular FormulaC14H10Cl2FN3O
Molecular Weight326.16 g/mol
Exact Mass325.02
IUPAC Name4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile
SMILESC=CCOc1cc(-c2nn(C)c(C#N)c2Cl)c(F)cc1Cl
InChIInChI=1S/C14H10Cl2FN3O/c1-3-4-21-12-5-8(10(17)6-9(12)15)14-13(16)11(7-18)20(2)19-14/h3,5-6H,1,4H2,2H3
InChIKeyZEDOMOCQIANFNZ-UHFFFAOYSA-N
XLogP3.97
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile (CID 18936031) is 4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile is C=CCOc1cc(-c2nn(C)c(C#N)c2Cl)c(F)cc1Cl.
What is the InChIKey of 4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile?
The InChIKey is ZEDOMOCQIANFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN3O/c1-3-4-21-12-5-8(10(17)6-9(12)15)14-13(16)11(7-18)20(2)19-14/h3,5-6H,1,4H2,2H3.
What are the key properties of 4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile?
4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile has a molecular weight of 326.16 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 18936031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).