1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid

C13H17BrN2O3 — CID 103574933

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(CC2(C(=O)O)CCCCC2=O)c1Br
InChIInChI=1S/C13H17BrN2O3/c1-8-11(14)9(16(2)15-8)7-13(12(18)19)6-4-3-5-10(13)17/h3-7H2,1-2H3,(H,18,19)
InChIKeyRNVZVYVGPXXRGZ-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.25
Rot. Bonds3

About 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid (PubChem CID 103574933) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid
PubChem CID103574933
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(CC2(C(=O)O)CCCCC2=O)c1Br
InChIInChI=1S/C13H17BrN2O3/c1-8-11(14)9(16(2)15-8)7-13(12(18)19)6-4-3-5-10(13)17/h3-7H2,1-2H3,(H,18,19)
InChIKeyRNVZVYVGPXXRGZ-UHFFFAOYSA-N
XLogP2.25
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid (CID 103574933) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid is Cc1nn(C)c(CC2(C(=O)O)CCCCC2=O)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is RNVZVYVGPXXRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8-11(14)9(16(2)15-8)7-13(12(18)19)6-4-3-5-10(13)17/h3-7H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 329.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 103574933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).