6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile

C17H14FN3O — CID 175913596

IUPAC6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESCOc1ccc(-n2nccc2C2(C#N)C=CC=CC2F)cc1
InChIInChI=1S/C17H14FN3O/c1-22-14-7-5-13(6-8-14)21-16(9-11-20-21)17(12-19)10-3-2-4-15(17)18/h2-11,15H,1H3
InChIKeyPCIUSTQGXDFPFB-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.11
Rot. Bonds3

About 6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile

6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 175913596) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID175913596
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESCOc1ccc(-n2nccc2C2(C#N)C=CC=CC2F)cc1
InChIInChI=1S/C17H14FN3O/c1-22-14-7-5-13(6-8-14)21-16(9-11-20-21)17(12-19)10-3-2-4-15(17)18/h2-11,15H,1H3
InChIKeyPCIUSTQGXDFPFB-UHFFFAOYSA-N
XLogP3.11
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 175913596) is 6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile is COc1ccc(-n2nccc2C2(C#N)C=CC=CC2F)cc1.
What is the InChIKey of 6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is PCIUSTQGXDFPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O/c1-22-14-7-5-13(6-8-14)21-16(9-11-20-21)17(12-19)10-3-2-4-15(17)18/h2-11,15H,1H3.
What are the key properties of 6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile?
6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 295.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 175913596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).