5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid

C13H19ClN2O2 — CID 61271434

IUPAC5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1nn(C2CCCCC2)c(Cl)c1C(=O)O
InChIInChI=1S/C13H19ClN2O2/c1-8(2)11-10(13(17)18)12(14)16(15-11)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyIFFQRIOZMNBKOL-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.86
Rot. Bonds3

About 5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid

5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 61271434) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID61271434
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1nn(C2CCCCC2)c(Cl)c1C(=O)O
InChIInChI=1S/C13H19ClN2O2/c1-8(2)11-10(13(17)18)12(14)16(15-11)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyIFFQRIOZMNBKOL-UHFFFAOYSA-N
XLogP3.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid (CID 61271434) is 5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid is CC(C)c1nn(C2CCCCC2)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is IFFQRIOZMNBKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-8(2)11-10(13(17)18)12(14)16(15-11)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid?
5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 270.76 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-cyclohexyl-3-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61271434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).