3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid

C16H12N2O2 — CID 141173336

IUPAC3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C=C(c1ccccc1)c1cccc2[nH]ncc12
InChIInChI=1S/C16H12N2O2/c19-16(20)9-13(11-5-2-1-3-6-11)12-7-4-8-15-14(12)10-17-18-15/h1-10H,(H,17,18)(H,19,20)
InChIKeyLBWDMOXFSRDCDL-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.08
Rot. Bonds3

About 3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid

3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid (PubChem CID 141173336) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid
PubChem CID141173336
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C=C(c1ccccc1)c1cccc2[nH]ncc12
InChIInChI=1S/C16H12N2O2/c19-16(20)9-13(11-5-2-1-3-6-11)12-7-4-8-15-14(12)10-17-18-15/h1-10H,(H,17,18)(H,19,20)
InChIKeyLBWDMOXFSRDCDL-UHFFFAOYSA-N
XLogP3.08
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-indazol-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 166207032
N-(1-phenylcyclopropyl)-1H-indazole-4-carboxamide
CID 110468733
3-(2-cyanophenyl)-3-phenylprop-2-enoic acid
CID 77288209
3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799920
N-(1H-pyrrol-2-ylmethyl)-1H-indazole-4-carboxamide
CID 110468689
benzimidazol-1-yl(1H-indazol-4-yl)methanone
CID 110468713
N-(3-hydroxypropyl)-1H-indazole-4-carboxamide
CID 110468684
N-(3-formamidopropyl)-1H-indazole-4-carboxamide
CID 110468696
1H-indazol-4-amine;2-methylpropanoic acid
CID 159051220
1,4-diazabicyclo[3.2.2]nonan-4-yl(1H-indazol-4-yl)methanone
CID 11514570
[4-(2-hydroxyethyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 110468728
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-indazole-4-carboxamide
CID 47381995

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid?
The IUPAC name of 3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid (CID 141173336) is 3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid?
The canonical SMILES for 3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid is O=C(O)C=C(c1ccccc1)c1cccc2[nH]ncc12.
What is the InChIKey of 3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid?
The InChIKey is LBWDMOXFSRDCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c19-16(20)9-13(11-5-2-1-3-6-11)12-7-4-8-15-14(12)10-17-18-15/h1-10H,(H,17,18)(H,19,20).
What are the key properties of 3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid?
3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 141173336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).