(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide

C24H24N6O2 — CID 134066552

IUPAC(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C(C#N)=C/C2CNNC2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H24N6O2/c1-16-21(24(32)30(29(16)2)20-11-7-4-8-12-20)27-23(31)18(14-25)13-19-15-26-28-22(19)17-9-5-3-6-10-17/h3-13,19,22,26,28H,15H2,1-2H3,(H,27,31)/b18-13+
InChIKeyVHYLPRWJCKLKNF-QGOAFFKASA-N
MW428.50 g/mol
LogP2.34
Rot. Bonds5

About (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide

(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide (PubChem CID 134066552) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide
PubChem CID134066552
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C(C#N)=C/C2CNNC2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H24N6O2/c1-16-21(24(32)30(29(16)2)20-11-7-4-8-12-20)27-23(31)18(14-25)13-19-15-26-28-22(19)17-9-5-3-6-10-17/h3-13,19,22,26,28H,15H2,1-2H3,(H,27,31)/b18-13+
InChIKeyVHYLPRWJCKLKNF-QGOAFFKASA-N
XLogP2.34
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide (CID 134066552) is (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide is Cc1c(NC(=O)/C(C#N)=C/C2CNNC2c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide?
The InChIKey is VHYLPRWJCKLKNF-QGOAFFKASA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-21(24(32)30(29(16)2)20-11-7-4-8-12-20)27-23(31)18(14-25)13-19-15-26-28-22(19)17-9-5-3-6-10-17/h3-13,19,22,26,28H,15H2,1-2H3,(H,27,31)/b18-13+.
What are the key properties of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide?
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide has a molecular weight of 428.50 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide is sourced from PubChem (CID 134066552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).