3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid

C12H10N2O4 — CID 169461051

IUPAC3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid
SMILESCOC(=O)c1cc(C=CC(=O)O)cc2[nH]ncc12
InChIInChI=1S/C12H10N2O4/c1-18-12(17)8-4-7(2-3-11(15)16)5-10-9(8)6-13-14-10/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyDWLKUCXVWYTQDL-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.45
Rot. Bonds3

About 3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid

3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid (PubChem CID 169461051) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid
PubChem CID169461051
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid
SMILESCOC(=O)c1cc(C=CC(=O)O)cc2[nH]ncc12
InChIInChI=1S/C12H10N2O4/c1-18-12(17)8-4-7(2-3-11(15)16)5-10-9(8)6-13-14-10/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyDWLKUCXVWYTQDL-UHFFFAOYSA-N
XLogP1.45
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460837
3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169461014
methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate
CID 157046721
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
methyl 4-amino-5-bromo-1H-indazole-6-carboxylate
CID 142345968
methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate
CID 170470426
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid
CID 169460728
3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid
CID 169461146
3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
CID 169461056
3-(3-iodo-5-methoxycarbonylphenyl)prop-2-enoic acid
CID 54396928
methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate
CID 171880442

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid (CID 169461051) is 3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid is COC(=O)c1cc(C=CC(=O)O)cc2[nH]ncc12.
What is the InChIKey of 3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid?
The InChIKey is DWLKUCXVWYTQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-18-12(17)8-4-7(2-3-11(15)16)5-10-9(8)6-13-14-10/h2-6H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid?
3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid has a molecular weight of 246.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid is sourced from PubChem (CID 169461051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).