(E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid

C24H18N4O3 — CID 2319211

IUPAC(E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H18N4O3/c29-23(17-8-3-1-4-9-17)26-21(24(30)31)14-19-16-28(20-11-5-2-6-12-20)27-22(19)18-10-7-13-25-15-18/h1-16H,(H,26,29)(H,30,31)/b21-14+
InChIKeyQQFZGDPIDOGFSI-KGENOOAVSA-N
MW410.43 g/mol
LogP3.79
Rot. Bonds6

About (E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid

(E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 2319211) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is (E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid
PubChem CID2319211
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name(E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H18N4O3/c29-23(17-8-3-1-4-9-17)26-21(24(30)31)14-19-16-28(20-11-5-2-6-12-20)27-22(19)18-10-7-13-25-15-18/h1-16H,(H,26,29)(H,30,31)/b21-14+
InChIKeyQQFZGDPIDOGFSI-KGENOOAVSA-N
XLogP3.79
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid (CID 2319211) is (E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid is O=C(O)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is QQFZGDPIDOGFSI-KGENOOAVSA-N. The full InChI is InChI=1S/C24H18N4O3/c29-23(17-8-3-1-4-9-17)26-21(24(30)31)14-19-16-28(20-11-5-2-6-12-20)27-22(19)18-10-7-13-25-15-18/h1-16H,(H,26,29)(H,30,31)/b21-14+.
What are the key properties of (E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid?
(E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 410.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 2319211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).