2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid

C16H15N3O4 — CID 110458513

IUPAC2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid
SMILESNC(=O)c1nn(-c2ccc(CC(=O)O)cc2)c2c1C(=O)CCC2
InChIInChI=1S/C16H15N3O4/c17-16(23)15-14-11(2-1-3-12(14)20)19(18-15)10-6-4-9(5-7-10)8-13(21)22/h4-7H,1-3,8H2,(H2,17,23)(H,21,22)
InChIKeyUKDZECRPUUBEGO-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.12
Rot. Bonds4

About 2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid

2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid (PubChem CID 110458513) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid
PubChem CID110458513
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid
SMILESNC(=O)c1nn(-c2ccc(CC(=O)O)cc2)c2c1C(=O)CCC2
InChIInChI=1S/C16H15N3O4/c17-16(23)15-14-11(2-1-3-12(14)20)19(18-15)10-6-4-9(5-7-10)8-13(21)22/h4-7H,1-3,8H2,(H2,17,23)(H,21,22)
InChIKeyUKDZECRPUUBEGO-UHFFFAOYSA-N
XLogP1.12
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid (CID 110458513) is 2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid is NC(=O)c1nn(-c2ccc(CC(=O)O)cc2)c2c1C(=O)CCC2.
What is the InChIKey of 2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid?
The InChIKey is UKDZECRPUUBEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c17-16(23)15-14-11(2-1-3-12(14)20)19(18-15)10-6-4-9(5-7-10)8-13(21)22/h4-7H,1-3,8H2,(H2,17,23)(H,21,22).
What are the key properties of 2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid?
2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid has a molecular weight of 313.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid is sourced from PubChem (CID 110458513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).