1-benzylindazole-3-carboxylate

C15H11N2O2- — CID 22239042

IUPAC1-benzylindazole-3-carboxylate
SMILESO=C([O-])c1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C15H12N2O2/c18-15(19)14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)/p-1
InChIKeyCDRCOZFGMPTGBL-UHFFFAOYSA-M
MW251.27 g/mol
LogP1.45
Rot. Bonds3

About 1-benzylindazole-3-carboxylate

1-benzylindazole-3-carboxylate (PubChem CID 22239042) has the molecular formula C15H11N2O2- and a molecular weight of 251.27 g/mol. Its IUPAC name is 1-benzylindazole-3-carboxylate.

Molecular Properties

Compound Name1-benzylindazole-3-carboxylate
PubChem CID22239042
Molecular FormulaC15H11N2O2-
Molecular Weight251.27 g/mol
Exact Mass251.08
IUPAC Name1-benzylindazole-3-carboxylate
SMILESO=C([O-])c1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C15H12N2O2/c18-15(19)14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)/p-1
InChIKeyCDRCOZFGMPTGBL-UHFFFAOYSA-M
XLogP1.45
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-phenylphenyl)methyl]indazole-3-carboxylic acid
CID 11515406
sodium 1-benzylindazol-3-olate
CID 23691647
1-[(3-fluorophenyl)methyl]indazole-3-carboxylic acid
CID 63106124
dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate
CID 46204253
(1-benzylindazol-3-yl)methanediol
CID 71016643
1-benzyl-3-ethynylindazole
CID 87472716
1-[(1-methylpyrazol-4-yl)methyl]indazole-3-carboxylic acid
CID 55178017
1-benzyl-5-chlorotriazole-4-carboxylate
CID 5227563
5-(1-benzylindazol-3-yl)furan-2-carboxylic acid
CID 10925187
2-(1-benzylindazol-3-yl)oxyacetamide
CID 57182784
1-benzyl-3-(2-phenylethynyl)indazole
CID 25222067
sodium 1-benzyl-5-chlorotriazole-4-carboxylate
CID 23680283

Frequently Asked Questions

What is the IUPAC name of 1-benzylindazole-3-carboxylate?
The IUPAC name of 1-benzylindazole-3-carboxylate (CID 22239042) is 1-benzylindazole-3-carboxylate.
What is the SMILES notation for 1-benzylindazole-3-carboxylate?
The canonical SMILES for 1-benzylindazole-3-carboxylate is O=C([O-])c1nn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzylindazole-3-carboxylate?
The InChIKey is CDRCOZFGMPTGBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12N2O2/c18-15(19)14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)/p-1.
What are the key properties of 1-benzylindazole-3-carboxylate?
1-benzylindazole-3-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylindazole-3-carboxylate is sourced from PubChem (CID 22239042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).