3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C21H29N3O — CID 76877958

IUPAC3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1cc(C=CC(=O)c2cnn(C(C)C)c2)c(C)n1C1CCCCC1
InChIInChI=1S/C21H29N3O/c1-15(2)23-14-19(13-22-23)21(25)11-10-18-12-16(3)24(17(18)4)20-8-6-5-7-9-20/h10-15,20H,5-9H2,1-4H3
InChIKeyVYPHKVTZKWUFQD-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.28
Rot. Bonds5

About 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 76877958) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID76877958
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1cc(C=CC(=O)c2cnn(C(C)C)c2)c(C)n1C1CCCCC1
InChIInChI=1S/C21H29N3O/c1-15(2)23-14-19(13-22-23)21(25)11-10-18-12-16(3)24(17(18)4)20-8-6-5-7-9-20/h10-15,20H,5-9H2,1-4H3
InChIKeyVYPHKVTZKWUFQD-UHFFFAOYSA-N
XLogP5.28
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 76877958) is 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is Cc1cc(C=CC(=O)c2cnn(C(C)C)c2)c(C)n1C1CCCCC1.
What is the InChIKey of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is VYPHKVTZKWUFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-15(2)23-14-19(13-22-23)21(25)11-10-18-12-16(3)24(17(18)4)20-8-6-5-7-9-20/h10-15,20H,5-9H2,1-4H3.
What are the key properties of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 339.48 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 76877958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).