5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one

C12H14N2O — CID 145300171

IUPAC5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one
SMILESC=C/C=C(\C=C/C=C\C)c1cc(=O)[nH][nH]1
InChIInChI=1S/C12H14N2O/c1-3-5-6-8-10(7-4-2)11-9-12(15)14-13-11/h3-9H,2H2,1H3,(H2,13,14,15)/b5-3-,8-6-,10-7+
InChIKeyFYJZJHJSUKBRHO-GSKGFLMHSA-N
MW202.26 g/mol
LogP2.40
Rot. Bonds4

About 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one

5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one (PubChem CID 145300171) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one
PubChem CID145300171
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one
SMILESC=C/C=C(\C=C/C=C\C)c1cc(=O)[nH][nH]1
InChIInChI=1S/C12H14N2O/c1-3-5-6-8-10(7-4-2)11-9-12(15)14-13-11/h3-9H,2H2,1H3,(H2,13,14,15)/b5-3-,8-6-,10-7+
InChIKeyFYJZJHJSUKBRHO-GSKGFLMHSA-N
XLogP2.40
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one with MolForge

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Related Compounds

5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid
CID 145057660
formaldehyde;3-methyl-4-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]thiophen-2-amine
CID 143790618
(3E,5Z,7Z)-4-ethenylnona-1,3,5,7-tetraene
CID 155698578
3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one
CID 129100499
acetylene;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methoxy-1H-quinolin-4-one
CID 142895022
buta-1,3-diene;hexa-2,4-dienoic acid
CID 88763418
methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
CID 6957297
(3E,5E,6Z,8E)-5-[(Z)-but-2-enylidene]-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraene
CID 145151868
(3E,5E,7E)-4-ethylnona-1,3,5,7-tetraene
CID 143912648
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one
CID 143874745
ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
CID 142469927
(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
CID 158184372

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one (CID 145300171) is 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one is C=C/C=C(\C=C/C=C\C)c1cc(=O)[nH][nH]1.
What is the InChIKey of 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is FYJZJHJSUKBRHO-GSKGFLMHSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-5-6-8-10(7-4-2)11-9-12(15)14-13-11/h3-9H,2H2,1H3,(H2,13,14,15)/b5-3-,8-6-,10-7+.
What are the key properties of 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one?
5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 202.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 145300171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).