4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid

C16H26N2O2 — CID 81021224

IUPAC4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(c2ccnn2CCC)C1
InChIInChI=1S/C16H26N2O2/c1-3-5-12-6-7-13(16(19)20)14(11-12)15-8-9-17-18(15)10-4-2/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,19,20)
InChIKeyKMRHBMWTAWVWOC-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.68
Rot. Bonds6

About 4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid

4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 81021224) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID81021224
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(c2ccnn2CCC)C1
InChIInChI=1S/C16H26N2O2/c1-3-5-12-6-7-13(16(19)20)14(11-12)15-8-9-17-18(15)10-4-2/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,19,20)
InChIKeyKMRHBMWTAWVWOC-UHFFFAOYSA-N
XLogP3.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid (CID 81021224) is 4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)C(c2ccnn2CCC)C1.
What is the InChIKey of 4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is KMRHBMWTAWVWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-5-12-6-7-13(16(19)20)14(11-12)15-8-9-17-18(15)10-4-2/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid?
4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 278.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(2-propylpyrazol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).