1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid

C20H24N2O4 — CID 146380372

IUPAC1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid
SMILESCc1ccc2cnn(C3CCCCO3)c2c1C1(C(=O)O)CCCCC1=O
InChIInChI=1S/C20H24N2O4/c1-13-8-9-14-12-21-22(16-7-3-5-11-26-16)18(14)17(13)20(19(24)25)10-4-2-6-15(20)23/h8-9,12,16H,2-7,10-11H2,1H3,(H,24,25)
InChIKeyHPXJFFILVXYORO-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.51
Rot. Bonds3

About 1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid

1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid (PubChem CID 146380372) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid
PubChem CID146380372
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid
SMILESCc1ccc2cnn(C3CCCCO3)c2c1C1(C(=O)O)CCCCC1=O
InChIInChI=1S/C20H24N2O4/c1-13-8-9-14-12-21-22(16-7-3-5-11-26-16)18(14)17(13)20(19(24)25)10-4-2-6-15(20)23/h8-9,12,16H,2-7,10-11H2,1H3,(H,24,25)
InChIKeyHPXJFFILVXYORO-UHFFFAOYSA-N
XLogP3.51
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid
CID 118870430
CID 162044579
CID 162044579
2-[[1-(oxan-2-yl)indazol-7-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168608920
2-[5-methyl-1-(oxan-2-yl)indazol-6-yl]acetic acid
CID 126485697
7-azido-1-(oxan-2-yl)indazole
CID 169325768
7-nitro-1-[(2R)-oxan-2-yl]indazole
CID 97052367
5-methyl-1-(oxan-2-yl)indazol-6-ol
CID 137284218
tert-butyl N-[7-methoxy-1-(oxan-2-yl)indazol-6-yl]carbamate
CID 171597592
ethyl 7-hydroxy-1-(oxan-2-yl)indazole-5-carboxylate
CID 66920492
2-[carboxymethyl-[5-methyl-1-(oxan-2-yl)indazol-6-yl]amino]acetic acid
CID 58135085
1-[(2S)-oxan-2-yl]indazole
CID 124562379
4-bromo-5-methyl-2-(oxan-2-yl)pyridazin-3-one;ethane
CID 143487583

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid (CID 146380372) is 1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid is Cc1ccc2cnn(C3CCCCO3)c2c1C1(C(=O)O)CCCCC1=O.
What is the InChIKey of 1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is HPXJFFILVXYORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-8-9-14-12-21-22(16-7-3-5-11-26-16)18(14)17(13)20(19(24)25)10-4-2-6-15(20)23/h8-9,12,16H,2-7,10-11H2,1H3,(H,24,25).
What are the key properties of 1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid?
1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 146380372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).