4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate

C26H18N3O3- — CID 18724824

IUPAC4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate
SMILESCc1nn(-c2ccccc2)c([O-])c1/C=C/C=C/C=C(\C#N)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H19N3O3/c1-18-22(26(31)29(28-18)21-12-5-3-6-13-21)14-7-2-4-11-20(17-27)25(30)24-16-19-10-8-9-15-23(19)32-24/h2-16,31H,1H3/p-1/b4-2+,14-7+,20-11+
InChIKeyXHLRJZADNGQHGF-STPCYKADSA-M
MW420.45 g/mol
LogP4.90
Rot. Bonds6

About 4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate

4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate (PubChem CID 18724824) has the molecular formula C26H18N3O3- and a molecular weight of 420.45 g/mol. Its IUPAC name is 4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate.

Molecular Properties

Compound Name4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate
PubChem CID18724824
Molecular FormulaC26H18N3O3-
Molecular Weight420.45 g/mol
Exact Mass420.14
IUPAC Name4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate
SMILESCc1nn(-c2ccccc2)c([O-])c1/C=C/C=C/C=C(\C#N)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H19N3O3/c1-18-22(26(31)29(28-18)21-12-5-3-6-13-21)14-7-2-4-11-20(17-27)25(30)24-16-19-10-8-9-15-23(19)32-24/h2-16,31H,1H3/p-1/b4-2+,14-7+,20-11+
InChIKeyXHLRJZADNGQHGF-STPCYKADSA-M
XLogP4.90
TPSA94.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate with MolForge

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Launch Full Analysis

Related Compounds

2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile
CID 74047601
2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 3795472
(2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid
CID 89121160
(4R)-4-(1-benzofuran-2-carbonyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136860080
(Z)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enehydrazide
CID 10040556
N'-[1-(1-benzofuran-2-yl)ethenyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 2330510
ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5337244
(E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 9337477
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 4857341
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
CID 3771083
(3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
CID 26003946
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate?
The IUPAC name of 4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate (CID 18724824) is 4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate.
What is the SMILES notation for 4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate?
The canonical SMILES for 4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate is Cc1nn(-c2ccccc2)c([O-])c1/C=C/C=C/C=C(\C#N)C(=O)c1cc2ccccc2o1.
What is the InChIKey of 4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate?
The InChIKey is XHLRJZADNGQHGF-STPCYKADSA-M. The full InChI is InChI=1S/C26H19N3O3/c1-18-22(26(31)29(28-18)21-12-5-3-6-13-21)14-7-2-4-11-20(17-27)25(30)24-16-19-10-8-9-15-23(19)32-24/h2-16,31H,1H3/p-1/b4-2+,14-7+,20-11+.
What are the key properties of 4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate?
4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate has a molecular weight of 420.45 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate is sourced from PubChem (CID 18724824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).