(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide

C25H19ClN4O3 — CID 1106185

IUPAC(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H19ClN4O3/c1-16-23(25(32)30(29(16)2)20-6-4-3-5-7-20)28-24(31)18(15-27)14-21-12-13-22(33-21)17-8-10-19(26)11-9-17/h3-14H,1-2H3,(H,28,31)/b18-14+
InChIKeySRAFPBCBBXARPY-NBVRZTHBSA-N
MW458.91 g/mol
LogP4.94
Rot. Bonds5

About (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 1106185) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID1106185
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H19ClN4O3/c1-16-23(25(32)30(29(16)2)20-6-4-3-5-7-20)28-24(31)18(15-27)14-21-12-13-22(33-21)17-8-10-19(26)11-9-17/h3-14H,1-2H3,(H,28,31)/b18-14+
InChIKeySRAFPBCBBXARPY-NBVRZTHBSA-N
XLogP4.94
TPSA92.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.94
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide (CID 1106185) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide is Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is SRAFPBCBBXARPY-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c1-16-23(25(32)30(29(16)2)20-6-4-3-5-7-20)28-24(31)18(15-27)14-21-12-13-22(33-21)17-8-10-19(26)11-9-17/h3-14H,1-2H3,(H,28,31)/b18-14+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 458.91 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 1106185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).