N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C25H22N4O3 — CID 86942382

IUPACN-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cc(C)n(-c2cccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)c2)n1
InChIInChI=1S/C25H22N4O3/c1-17-14-18(2)29(28-17)21-11-6-10-20(15-21)26-25(31)23(16-22-12-7-13-32-22)27-24(30)19-8-4-3-5-9-19/h3-16H,1-2H3,(H,26,31)(H,27,30)/b23-16-
InChIKeyMZIOYRDMKFKFQM-KQWNVCNZSA-N
MW426.48 g/mol
LogP4.49
Rot. Bonds6

About N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 86942382) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID86942382
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC NameN-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cc(C)n(-c2cccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)c2)n1
InChIInChI=1S/C25H22N4O3/c1-17-14-18(2)29(28-17)21-11-6-10-20(15-21)26-25(31)23(16-22-12-7-13-32-22)27-24(30)19-8-4-3-5-9-19/h3-16H,1-2H3,(H,26,31)(H,27,30)/b23-16-
InChIKeyMZIOYRDMKFKFQM-KQWNVCNZSA-N
XLogP4.49
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-[(Z)-1-(furan-2-yl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 86942382) is N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cc(C)n(-c2cccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)c2)n1.
What is the InChIKey of N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MZIOYRDMKFKFQM-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-17-14-18(2)29(28-17)21-11-6-10-20(15-21)26-25(31)23(16-22-12-7-13-32-22)27-24(30)19-8-4-3-5-9-19/h3-16H,1-2H3,(H,26,31)(H,27,30)/b23-16-.
What are the key properties of N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 426.48 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 86942382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).