(2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one

C15H16N4O — CID 39051014

IUPAC(2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one
SMILESCn1nccc1/C=C1\CC/C(=C\c2ccnn2C)C1=O
InChIInChI=1S/C15H16N4O/c1-18-13(5-7-16-18)9-11-3-4-12(15(11)20)10-14-6-8-17-19(14)2/h5-10H,3-4H2,1-2H3/b11-9+,12-10+
InChIKeyKOYMRYGDIXWOCV-WGDLNXRISA-N
MW268.32 g/mol
LogP1.98
Rot. Bonds2

About (2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one (PubChem CID 39051014) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one
PubChem CID39051014
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name(2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one
SMILESCn1nccc1/C=C1\CC/C(=C\c2ccnn2C)C1=O
InChIInChI=1S/C15H16N4O/c1-18-13(5-7-16-18)9-11-3-4-12(15(11)20)10-14-6-8-17-19(14)2/h5-10H,3-4H2,1-2H3/b11-9+,12-10+
InChIKeyKOYMRYGDIXWOCV-WGDLNXRISA-N
XLogP1.98
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 843029
2,6-bis[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]cyclohexanone
CID 1765992
2,6-bis[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]cyclohexanone
CID 1766037
2,6-bis[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]cyclohexanone
CID 1766046
(2E,6E)-2,6-bis[(2-methylpyrazol-3-yl)methylidene]cyclohexan-1-one
CID 40021339
(1E,4E)-1,5-bis(2-methylpyrazol-3-yl)penta-1,4-dien-3-one
CID 76325646
2,6-Bis[(1-methylpyrazol-3-yl)methylene]cyclohexan-1-one
CID 1765926
(3E,5E)-1-methyl-3,5-bis[(2-methylpyrazol-3-yl)methylidene]piperidin-4-one
CID 76336486
2,6-bis[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]cyclohexanone
CID 5412190
3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-propen-1-one
CID 5822287
(E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 6262298
(2Z,6Z)-2,6-Bis[(1,5-dimethylpyrazol-4-yl)methylidene]cyclohexan-1-one
CID 1765989

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one (CID 39051014) is (2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one is Cn1nccc1/C=C1\CC/C(=C\c2ccnn2C)C1=O.
What is the InChIKey of (2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one?
The InChIKey is KOYMRYGDIXWOCV-WGDLNXRISA-N. The full InChI is InChI=1S/C15H16N4O/c1-18-13(5-7-16-18)9-11-3-4-12(15(11)20)10-14-6-8-17-19(14)2/h5-10H,3-4H2,1-2H3/b11-9+,12-10+.
What are the key properties of (2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one has a molecular weight of 268.32 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 39051014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).