4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile

C14H9Cl3FN3O — CID 18936032

IUPAC4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile
SMILESC=C(Cl)Cc1c(O)c(Cl)cc(F)c1-c1nn(C)c(C#N)c1Cl
InChIInChI=1S/C14H9Cl3FN3O/c1-6(15)3-7-11(9(18)4-8(16)14(7)22)13-12(17)10(5-19)21(2)20-13/h4,22H,1,3H2,2H3
InChIKeyLPWDOEOXXSQPOG-UHFFFAOYSA-N
MW360.60 g/mol
LogP4.41
Rot. Bonds3

About 4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile

4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile (PubChem CID 18936032) has the molecular formula C14H9Cl3FN3O and a molecular weight of 360.60 g/mol. Its IUPAC name is 4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile
PubChem CID18936032
Molecular FormulaC14H9Cl3FN3O
Molecular Weight360.60 g/mol
Exact Mass358.98
IUPAC Name4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile
SMILESC=C(Cl)Cc1c(O)c(Cl)cc(F)c1-c1nn(C)c(C#N)c1Cl
InChIInChI=1S/C14H9Cl3FN3O/c1-6(15)3-7-11(9(18)4-8(16)14(7)22)13-12(17)10(5-19)21(2)20-13/h4,22H,1,3H2,2H3
InChIKeyLPWDOEOXXSQPOG-UHFFFAOYSA-N
XLogP4.41
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile (CID 18936032) is 4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile is C=C(Cl)Cc1c(O)c(Cl)cc(F)c1-c1nn(C)c(C#N)c1Cl.
What is the InChIKey of 4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile?
The InChIKey is LPWDOEOXXSQPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3FN3O/c1-6(15)3-7-11(9(18)4-8(16)14(7)22)13-12(17)10(5-19)21(2)20-13/h4,22H,1,3H2,2H3.
What are the key properties of 4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile?
4-chloro-5-[4-chloro-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile has a molecular weight of 360.60 g/mol, XLogP of 4.41, 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-2-(2-chloroprop-2-enyl)-6-fluoro-3-hydroxyphenyl]-2-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 18936032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).