3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide

C25H19N7O — CID 103599730

IUPAC3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccnc1)Nc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C25H19N7O/c33-23(29-21-8-4-6-18(14-21)25-27-17-28-30-25)12-11-20-16-32(22-9-2-1-3-10-22)31-24(20)19-7-5-13-26-15-19/h1-17H,(H,29,33)(H,27,28,30)
InChIKeyORVCBZDIBSOIQC-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.37
Rot. Bonds6

About 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide

3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide (PubChem CID 103599730) has the molecular formula C25H19N7O and a molecular weight of 433.48 g/mol. Its IUPAC name is 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide
PubChem CID103599730
Molecular FormulaC25H19N7O
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Name3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccnc1)Nc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C25H19N7O/c33-23(29-21-8-4-6-18(14-21)25-27-17-28-30-25)12-11-20-16-32(22-9-2-1-3-10-22)31-24(20)19-7-5-13-26-15-19/h1-17H,(H,29,33)(H,27,28,30)
InChIKeyORVCBZDIBSOIQC-UHFFFAOYSA-N
XLogP4.37
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide (CID 103599730) is 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccnc1)Nc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide?
The InChIKey is ORVCBZDIBSOIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O/c33-23(29-21-8-4-6-18(14-21)25-27-17-28-30-25)12-11-20-16-32(22-9-2-1-3-10-22)31-24(20)19-7-5-13-26-15-19/h1-17H,(H,29,33)(H,27,28,30).
What are the key properties of 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide?
3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 433.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 103599730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).