methyl 1-(3-methylbenzoyl)indazole-3-carboxylate

C17H14N2O3 — CID 53357862

IUPACmethyl 1-(3-methylbenzoyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccccc12
InChIInChI=1S/C17H14N2O3/c1-11-6-5-7-12(10-11)16(20)19-14-9-4-3-8-13(14)15(18-19)17(21)22-2/h3-10H,1-2H3
InChIKeyJZSOCPVJALRMLO-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.82
Rot. Bonds2

About methyl 1-(3-methylbenzoyl)indazole-3-carboxylate

methyl 1-(3-methylbenzoyl)indazole-3-carboxylate (PubChem CID 53357862) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 1-(3-methylbenzoyl)indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylbenzoyl)indazole-3-carboxylate
PubChem CID53357862
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl 1-(3-methylbenzoyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccccc12
InChIInChI=1S/C17H14N2O3/c1-11-6-5-7-12(10-11)16(20)19-14-9-4-3-8-13(14)15(18-19)17(21)22-2/h3-10H,1-2H3
InChIKeyJZSOCPVJALRMLO-UHFFFAOYSA-N
XLogP2.82
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylbenzoyl)indazole-3-carboxylate?
The IUPAC name of methyl 1-(3-methylbenzoyl)indazole-3-carboxylate (CID 53357862) is methyl 1-(3-methylbenzoyl)indazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-methylbenzoyl)indazole-3-carboxylate?
The canonical SMILES for methyl 1-(3-methylbenzoyl)indazole-3-carboxylate is COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccccc12.
What is the InChIKey of methyl 1-(3-methylbenzoyl)indazole-3-carboxylate?
The InChIKey is JZSOCPVJALRMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11-6-5-7-12(10-11)16(20)19-14-9-4-3-8-13(14)15(18-19)17(21)22-2/h3-10H,1-2H3.
What are the key properties of methyl 1-(3-methylbenzoyl)indazole-3-carboxylate?
methyl 1-(3-methylbenzoyl)indazole-3-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylbenzoyl)indazole-3-carboxylate is sourced from PubChem (CID 53357862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).