5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid

C12H17ClN2O2 — CID 61273239

IUPAC5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(C2CCCCCC2)c(Cl)c1C(=O)O
InChIInChI=1S/C12H17ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,16,17)
InChIKeyOZLMAQLIDNUCNX-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.44
Rot. Bonds2

About 5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid

5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid (PubChem CID 61273239) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid
PubChem CID61273239
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(C2CCCCCC2)c(Cl)c1C(=O)O
InChIInChI=1S/C12H17ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,16,17)
InChIKeyOZLMAQLIDNUCNX-UHFFFAOYSA-N
XLogP3.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid (CID 61273239) is 5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid is Cc1nn(C2CCCCCC2)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid?
The InChIKey is OZLMAQLIDNUCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,16,17).
What are the key properties of 5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid?
5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid has a molecular weight of 256.73 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61273239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).