4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid

C16H26N2O2 — CID 81020642

IUPAC4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Cc2ccn(C(C)C)n2)C1
InChIInChI=1S/C16H26N2O2/c1-4-12-5-6-15(16(19)20)13(9-12)10-14-7-8-18(17-14)11(2)3/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyADWAOVDXEUCPDQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.53
Rot. Bonds5

About 4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid

4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 81020642) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID81020642
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Cc2ccn(C(C)C)n2)C1
InChIInChI=1S/C16H26N2O2/c1-4-12-5-6-15(16(19)20)13(9-12)10-14-7-8-18(17-14)11(2)3/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyADWAOVDXEUCPDQ-UHFFFAOYSA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid (CID 81020642) is 4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(Cc2ccn(C(C)C)n2)C1.
What is the InChIKey of 4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ADWAOVDXEUCPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-12-5-6-15(16(19)20)13(9-12)10-14-7-8-18(17-14)11(2)3/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,19,20).
What are the key properties of 4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 278.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).