methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate

C14H12N2O4 — CID 170470426

IUPACmethyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate
SMILESCOC(=O)CC#Cc1cc(C(=O)OC)c2cn[nH]c2c1
InChIInChI=1S/C14H12N2O4/c1-19-13(17)5-3-4-9-6-10(14(18)20-2)11-8-15-16-12(11)7-9/h6-8H,5H2,1-2H3,(H,15,16)
InChIKeyCIKTTWVXEYSTDJ-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.26
Rot. Bonds2

About methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate

methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate (PubChem CID 170470426) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate
PubChem CID170470426
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Namemethyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate
SMILESCOC(=O)CC#Cc1cc(C(=O)OC)c2cn[nH]c2c1
InChIInChI=1S/C14H12N2O4/c1-19-13(17)5-3-4-9-6-10(14(18)20-2)11-8-15-16-12(11)7-9/h6-8H,5H2,1-2H3,(H,15,16)
InChIKeyCIKTTWVXEYSTDJ-UHFFFAOYSA-N
XLogP1.26
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid
CID 169461051
methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate
CID 157046721
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate
CID 170471411
ethyl 4-(1H-indazol-6-yl)but-3-ynoate
CID 170471395
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-amino-5-bromo-1H-indazole-6-carboxylate
CID 142345968
methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate
CID 170469653
methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate
CID 170468843
ethyl 4-(1H-indazol-5-yl)but-3-ynoate
CID 170471387
5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170469537
methyl 4-quinolin-3-ylbut-3-ynoate
CID 170469663

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate?
The IUPAC name of methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate (CID 170470426) is methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate.
What is the SMILES notation for methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate?
The canonical SMILES for methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate is COC(=O)CC#Cc1cc(C(=O)OC)c2cn[nH]c2c1.
What is the InChIKey of methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate?
The InChIKey is CIKTTWVXEYSTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-19-13(17)5-3-4-9-6-10(14(18)20-2)11-8-15-16-12(11)7-9/h6-8H,5H2,1-2H3,(H,15,16).
What are the key properties of methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate?
methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate has a molecular weight of 272.26 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate is sourced from PubChem (CID 170470426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).