4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile

C14H10Cl2FN3O — CID 11110185

IUPAC4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile
SMILESC=CCc1c(O)c(Cl)cc(F)c1-c1nn(C)c(C#N)c1Cl
InChIInChI=1S/C14H10Cl2FN3O/c1-3-4-7-11(9(17)5-8(15)14(7)21)13-12(16)10(6-18)20(2)19-13/h3,5,21H,1,4H2,2H3
InChIKeyWZDJJCKEVQCFLO-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.84
Rot. Bonds3

About 4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile

4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile (PubChem CID 11110185) has the molecular formula C14H10Cl2FN3O and a molecular weight of 326.16 g/mol. Its IUPAC name is 4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile
PubChem CID11110185
Molecular FormulaC14H10Cl2FN3O
Molecular Weight326.16 g/mol
Exact Mass325.02
IUPAC Name4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile
SMILESC=CCc1c(O)c(Cl)cc(F)c1-c1nn(C)c(C#N)c1Cl
InChIInChI=1S/C14H10Cl2FN3O/c1-3-4-7-11(9(17)5-8(15)14(7)21)13-12(16)10(6-18)20(2)19-13/h3,5,21H,1,4H2,2H3
InChIKeyWZDJJCKEVQCFLO-UHFFFAOYSA-N
XLogP3.84
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.84
H-Bond Donors ≤ 51
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-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile (CID 11110185) is 4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile is C=CCc1c(O)c(Cl)cc(F)c1-c1nn(C)c(C#N)c1Cl.
What is the InChIKey of 4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile?
The InChIKey is WZDJJCKEVQCFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN3O/c1-3-4-7-11(9(17)5-8(15)14(7)21)13-12(16)10(6-18)20(2)19-13/h3,5,21H,1,4H2,2H3.
What are the key properties of 4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile?
4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile has a molecular weight of 326.16 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 11110185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).