(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

C17H11N3OS — CID 9335058

IUPAC(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)c1cccs1
InChIInChI=1S/C17H11N3OS/c18-10-14(17(21)16-7-4-8-22-16)9-13-11-19-20(12-13)15-5-2-1-3-6-15/h1-9,11-12H/b14-9+
InChIKeyZJVOKVQXNUJOEZ-NTEUORMPSA-N
MW305.36 g/mol
LogP3.72
Rot. Bonds4

About (E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 9335058) has the molecular formula C17H11N3OS and a molecular weight of 305.36 g/mol. Its IUPAC name is (E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID9335058
Molecular FormulaC17H11N3OS
Molecular Weight305.36 g/mol
Exact Mass305.06
IUPAC Name(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)c1cccs1
InChIInChI=1S/C17H11N3OS/c18-10-14(17(21)16-7-4-8-22-16)9-13-11-19-20(12-13)15-5-2-1-3-6-15/h1-9,11-12H/b14-9+
InChIKeyZJVOKVQXNUJOEZ-NTEUORMPSA-N
XLogP3.72
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9336182
(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 27395232
(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9045427
(E)-2-cyano-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334050
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334323
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 47448695
3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2822240
(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27394923
(E)-2-cyano-N-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27818474
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9030674
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334097
(E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31839809

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 9335058) is (E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)c1cccs1.
What is the InChIKey of (E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is ZJVOKVQXNUJOEZ-NTEUORMPSA-N. The full InChI is InChI=1S/C17H11N3OS/c18-10-14(17(21)16-7-4-8-22-16)9-13-11-19-20(12-13)15-5-2-1-3-6-15/h1-9,11-12H/b14-9+.
What are the key properties of (E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 305.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 9335058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).