4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile

C26H25FN4O2 — CID 149373337

IUPAC4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile
SMILESC=CC1(O)CCC(C#N)(c2ccc(CC(=O)c3cnn(-c4ccc(F)cc4)c3C)cn2)CC1
InChIInChI=1S/C26H25FN4O2/c1-3-26(33)12-10-25(17-28,11-13-26)24-9-4-19(15-29-24)14-23(32)22-16-30-31(18(22)2)21-7-5-20(27)6-8-21/h3-9,15-16,33H,1,10-14H2,2H3
InChIKeyYKGAMMHZUYAWHT-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.39
Rot. Bonds6

About 4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile

4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile (PubChem CID 149373337) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile
PubChem CID149373337
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile
SMILESC=CC1(O)CCC(C#N)(c2ccc(CC(=O)c3cnn(-c4ccc(F)cc4)c3C)cn2)CC1
InChIInChI=1S/C26H25FN4O2/c1-3-26(33)12-10-25(17-28,11-13-26)24-9-4-19(15-29-24)14-23(32)22-16-30-31(18(22)2)21-7-5-20(27)6-8-21/h3-9,15-16,33H,1,10-14H2,2H3
InChIKeyYKGAMMHZUYAWHT-UHFFFAOYSA-N
XLogP4.39
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile?
The IUPAC name of 4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile (CID 149373337) is 4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile is C=CC1(O)CCC(C#N)(c2ccc(CC(=O)c3cnn(-c4ccc(F)cc4)c3C)cn2)CC1.
What is the InChIKey of 4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile?
The InChIKey is YKGAMMHZUYAWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-3-26(33)12-10-25(17-28,11-13-26)24-9-4-19(15-29-24)14-23(32)22-16-30-31(18(22)2)21-7-5-20(27)6-8-21/h3-9,15-16,33H,1,10-14H2,2H3.
What are the key properties of 4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile?
4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile has a molecular weight of 444.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile is sourced from PubChem (CID 149373337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).