(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one

C13H14N4O — CID 122177397

IUPAC(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
SMILESCn1cc(/C=C/C(=O)/C=C/c2cnn(C)c2)cn1
InChIInChI=1S/C13H14N4O/c1-16-9-11(7-14-16)3-5-13(18)6-4-12-8-15-17(2)10-12/h3-10H,1-2H3/b5-3+,6-4+
InChIKeyNUXYUWBVJDNFMU-GGWOSOGESA-N
MW242.28 g/mol
LogP1.45
Rot. Bonds4

About (1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one (PubChem CID 122177397) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
PubChem CID122177397
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
SMILESCn1cc(/C=C/C(=O)/C=C/c2cnn(C)c2)cn1
InChIInChI=1S/C13H14N4O/c1-16-9-11(7-14-16)3-5-13(18)6-4-12-8-15-17(2)10-12/h3-10H,1-2H3/b5-3+,6-4+
InChIKeyNUXYUWBVJDNFMU-GGWOSOGESA-N
XLogP1.45
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one (CID 122177397) is (1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one is Cn1cc(/C=C/C(=O)/C=C/c2cnn(C)c2)cn1.
What is the InChIKey of (1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one?
The InChIKey is NUXYUWBVJDNFMU-GGWOSOGESA-N. The full InChI is InChI=1S/C13H14N4O/c1-16-9-11(7-14-16)3-5-13(18)6-4-12-8-15-17(2)10-12/h3-10H,1-2H3/b5-3+,6-4+.
What are the key properties of (1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one has a molecular weight of 242.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 122177397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).