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

C21H29N3O — CID 76870933

IUPAC3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)C=Cc1cc(C)n(C2CCCCC2)c1C
InChIInChI=1S/C21H29N3O/c1-14-13-18(16(3)24(14)19-9-7-6-8-10-19)11-12-20(25)21-15(2)22-23(5)17(21)4/h11-13,19H,6-10H2,1-5H3
InChIKeyCYTRSGJIYGTYJN-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.86
Rot. Bonds4

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

3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 76870933) 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-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID76870933
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)C=Cc1cc(C)n(C2CCCCC2)c1C
InChIInChI=1S/C21H29N3O/c1-14-13-18(16(3)24(14)19-9-7-6-8-10-19)11-12-20(25)21-15(2)22-23(5)17(21)4/h11-13,19H,6-10H2,1-5H3
InChIKeyCYTRSGJIYGTYJN-UHFFFAOYSA-N
XLogP4.86
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.86
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-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 76870933) is 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)c(C)c1C(=O)C=Cc1cc(C)n(C2CCCCC2)c1C.
What is the InChIKey of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is CYTRSGJIYGTYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-14-13-18(16(3)24(14)19-9-7-6-8-10-19)11-12-20(25)21-15(2)22-23(5)17(21)4/h11-13,19H,6-10H2,1-5H3.
What are the key properties of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 339.48 g/mol, XLogP of 4.86, 4 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-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 76870933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).