(E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

C21H14N2O4 — CID 1223218

IUPAC(E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C21H14N2O4/c24-19(25)11-10-15-13-23(16-7-2-1-3-8-16)22-20(15)17-12-14-6-4-5-9-18(14)27-21(17)26/h1-13H,(H,24,25)/b11-10+
InChIKeyNVGWKXSWQUQHHS-ZHACJKMWSA-N
MW358.35 g/mol
LogP3.74
Rot. Bonds4

About (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 1223218) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID1223218
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name(E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C21H14N2O4/c24-19(25)11-10-15-13-23(16-7-2-1-3-8-16)22-20(15)17-12-14-6-4-5-9-18(14)27-21(17)26/h1-13H,(H,24,25)/b11-10+
InChIKeyNVGWKXSWQUQHHS-ZHACJKMWSA-N
XLogP3.74
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (CID 1223218) is (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O.
What is the InChIKey of (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is NVGWKXSWQUQHHS-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H14N2O4/c24-19(25)11-10-15-13-23(16-7-2-1-3-8-16)22-20(15)17-12-14-6-4-5-9-18(14)27-21(17)26/h1-13H,(H,24,25)/b11-10+.
What are the key properties of (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 358.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 1223218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).