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

C25H20N4O2S — CID 30832000

IUPAC(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H20N4O2S/c1-17-23(25(31)29(28(17)2)20-11-7-4-8-12-20)27-24(30)19(16-26)15-21-13-14-22(32-21)18-9-5-3-6-10-18/h3-15H,1-2H3,(H,27,30)/b19-15+
InChIKeySCBPTBHKQAHHDF-XDJHFCHBSA-N
MW440.53 g/mol
LogP4.76
Rot. Bonds5

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

(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide (PubChem CID 30832000) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
PubChem CID30832000
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H20N4O2S/c1-17-23(25(31)29(28(17)2)20-11-7-4-8-12-20)27-24(30)19(16-26)15-21-13-14-22(32-21)18-9-5-3-6-10-18/h3-15H,1-2H3,(H,27,30)/b19-15+
InChIKeySCBPTBHKQAHHDF-XDJHFCHBSA-N
XLogP4.76
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
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

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(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide
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3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
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2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
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2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4729308

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide (CID 30832000) is (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide is Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The InChIKey is SCBPTBHKQAHHDF-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-17-23(25(31)29(28(17)2)20-11-7-4-8-12-20)27-24(30)19(16-26)15-21-13-14-22(32-21)18-9-5-3-6-10-18/h3-15H,1-2H3,(H,27,30)/b19-15+.
What are the key properties of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide has a molecular weight of 440.53 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(5-phenylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 30832000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).