(E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C24H17N3O3 — CID 9335956

IUPAC(E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1/C=C(\C#N)C(=O)c1ccco1
InChIInChI=1S/C24H17N3O3/c1-29-21-11-6-5-10-20(21)23-18(16-27(26-23)19-8-3-2-4-9-19)14-17(15-25)24(28)22-12-7-13-30-22/h2-14,16H,1H3/b17-14+
InChIKeyBDJXGBMJDVQUFN-SAPNQHFASA-N
MW395.42 g/mol
LogP4.93
Rot. Bonds6

About (E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

(E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 9335956) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is (E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID9335956
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name(E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1/C=C(\C#N)C(=O)c1ccco1
InChIInChI=1S/C24H17N3O3/c1-29-21-11-6-5-10-20(21)23-18(16-27(26-23)19-8-3-2-4-9-19)14-17(15-25)24(28)22-12-7-13-30-22/h2-14,16H,1H3/b17-14+
InChIKeyBDJXGBMJDVQUFN-SAPNQHFASA-N
XLogP4.93
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.93
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'}

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Related Compounds

(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9336182
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552
2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 4990557
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 23428351
2-fluoro-N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9235806
(E)-2-(furan-2-carbonyl)-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile
CID 9335898
1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 9071653
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 4683709

Frequently Asked Questions

What is the IUPAC name of (E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 9335956) is (E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C(\C#N)C(=O)c1ccco1.
What is the InChIKey of (E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is BDJXGBMJDVQUFN-SAPNQHFASA-N. The full InChI is InChI=1S/C24H17N3O3/c1-29-21-11-6-5-10-20(21)23-18(16-27(26-23)19-8-3-2-4-9-19)14-17(15-25)24(28)22-12-7-13-30-22/h2-14,16H,1H3/b17-14+.
What are the key properties of (E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
(E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 395.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 9335956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).