[1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C27H33ClN4O — CID 89215270

IUPAC[1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1nn(C2=CC=CC(/C=C/c3ccc(Cl)cc3)C2)c(C)c1C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C27H33ClN4O/c1-19(2)30-14-16-31(17-15-30)27(33)26-20(3)29-32(21(26)4)25-7-5-6-23(18-25)9-8-22-10-12-24(28)13-11-22/h5-13,19,23H,14-18H2,1-4H3/b9-8+
InChIKeyZFJCWLKVROYADF-CMDGGOBGSA-N
MW465.04 g/mol
LogP5.45
Rot. Bonds5

About [1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 89215270) has the molecular formula C27H33ClN4O and a molecular weight of 465.04 g/mol. Its IUPAC name is [1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID89215270
Molecular FormulaC27H33ClN4O
Molecular Weight465.04 g/mol
Exact Mass464.23
IUPAC Name[1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1nn(C2=CC=CC(/C=C/c3ccc(Cl)cc3)C2)c(C)c1C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C27H33ClN4O/c1-19(2)30-14-16-31(17-15-30)27(33)26-20(3)29-32(21(26)4)25-7-5-6-23(18-25)9-8-22-10-12-24(28)13-11-22/h5-13,19,23H,14-18H2,1-4H3/b9-8+
InChIKeyZFJCWLKVROYADF-CMDGGOBGSA-N
XLogP5.45
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 89215270) is [1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is Cc1nn(C2=CC=CC(/C=C/c3ccc(Cl)cc3)C2)c(C)c1C(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of [1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZFJCWLKVROYADF-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H33ClN4O/c1-19(2)30-14-16-31(17-15-30)27(33)26-20(3)29-32(21(26)4)25-7-5-6-23(18-25)9-8-22-10-12-24(28)13-11-22/h5-13,19,23H,14-18H2,1-4H3/b9-8+.
What are the key properties of [1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 465.04 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 89215270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).