1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid

C16H26N2O2 — CID 64784040

IUPAC1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC)n1ccc(CC2(C(=O)O)CCCCC2)n1
InChIInChI=1S/C16H26N2O2/c1-3-14(4-2)18-11-8-13(17-18)12-16(15(19)20)9-6-5-7-10-16/h8,11,14H,3-7,9-10,12H2,1-2H3,(H,19,20)
InChIKeyQBSSFDAZYWYHCL-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.82
Rot. Bonds6

About 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid

1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 64784040) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID64784040
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC)n1ccc(CC2(C(=O)O)CCCCC2)n1
InChIInChI=1S/C16H26N2O2/c1-3-14(4-2)18-11-8-13(17-18)12-16(15(19)20)9-6-5-7-10-16/h8,11,14H,3-7,9-10,12H2,1-2H3,(H,19,20)
InChIKeyQBSSFDAZYWYHCL-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid (CID 64784040) is 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid is CCC(CC)n1ccc(CC2(C(=O)O)CCCCC2)n1.
What is the InChIKey of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QBSSFDAZYWYHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-14(4-2)18-11-8-13(17-18)12-16(15(19)20)9-6-5-7-10-16/h8,11,14H,3-7,9-10,12H2,1-2H3,(H,19,20).
What are the key properties of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 278.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64784040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).