(5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one

C24H30N2O2 — CID 12004993

IUPAC(5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one
SMILESCOc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1Cn1nc(C)cc1C
InChIInChI=1S/C24H30N2O2/c1-16-12-17(2)26(25-16)15-21-14-18(8-11-23(21)28-3)13-20-9-10-22(24(20)27)19-6-4-5-7-19/h8,11-14,19,22H,4-7,9-10,15H2,1-3H3/b20-13+
InChIKeyCRBNLIHFKGJOMK-DEDYPNTBSA-N
MW378.52 g/mol
LogP5.11
Rot. Bonds5

About (5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one

(5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one (PubChem CID 12004993) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one
PubChem CID12004993
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one
SMILESCOc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1Cn1nc(C)cc1C
InChIInChI=1S/C24H30N2O2/c1-16-12-17(2)26(25-16)15-21-14-18(8-11-23(21)28-3)13-20-9-10-22(24(20)27)19-6-4-5-7-19/h8,11-14,19,22H,4-7,9-10,15H2,1-3H3/b20-13+
InChIKeyCRBNLIHFKGJOMK-DEDYPNTBSA-N
XLogP5.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.11
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 (5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one (CID 12004993) is (5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one is COc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1Cn1nc(C)cc1C.
What is the InChIKey of (5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one?
The InChIKey is CRBNLIHFKGJOMK-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-16-12-17(2)26(25-16)15-21-14-18(8-11-23(21)28-3)13-20-9-10-22(24(20)27)19-6-4-5-7-19/h8,11-14,19,22H,4-7,9-10,15H2,1-3H3/b20-13+.
What are the key properties of (5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one?
(5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one has a molecular weight of 378.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-cyclopentyl-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 12004993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).