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

C15H24FN3O2 — CID 167947924

IUPAC4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1ccc(CNCC2(F)CCC(C(=O)O)CC2)n1
InChIInChI=1S/C15H24FN3O2/c1-11(2)19-8-5-13(18-19)9-17-10-15(16)6-3-12(4-7-15)14(20)21/h5,8,11-12,17H,3-4,6-7,9-10H2,1-2H3,(H,20,21)
InChIKeyRKADRFQUNJQXIW-UHFFFAOYSA-N
MW297.37 g/mol
LogP2.54
Rot. Bonds6

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

4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 167947924) has the molecular formula C15H24FN3O2 and a molecular weight of 297.37 g/mol. Its IUPAC name is 4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID167947924
Molecular FormulaC15H24FN3O2
Molecular Weight297.37 g/mol
Exact Mass297.19
IUPAC Name4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1ccc(CNCC2(F)CCC(C(=O)O)CC2)n1
InChIInChI=1S/C15H24FN3O2/c1-11(2)19-8-5-13(18-19)9-17-10-15(16)6-3-12(4-7-15)14(20)21/h5,8,11-12,17H,3-4,6-7,9-10H2,1-2H3,(H,20,21)
InChIKeyRKADRFQUNJQXIW-UHFFFAOYSA-N
XLogP2.54
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 167947924) is 4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is CC(C)n1ccc(CNCC2(F)CCC(C(=O)O)CC2)n1.
What is the InChIKey of 4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RKADRFQUNJQXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O2/c1-11(2)19-8-5-13(18-19)9-17-10-15(16)6-3-12(4-7-15)14(20)21/h5,8,11-12,17H,3-4,6-7,9-10H2,1-2H3,(H,20,21).
What are the key properties of 4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.37 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167947924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).