1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid

C16H21N3O3 — CID 95888744

IUPAC1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESO=C([C@H]1CC=CCC1)N1CCC(C(=O)O)(n2cccn2)CC1
InChIInChI=1S/C16H21N3O3/c20-14(13-5-2-1-3-6-13)18-11-7-16(8-12-18,15(21)22)19-10-4-9-17-19/h1-2,4,9-10,13H,3,5-8,11-12H2,(H,21,22)/t13-/m0/s1
InChIKeyPXBNXGQBESJGOB-ZDUSSCGKSA-N
MW303.36 g/mol
LogP1.64
Rot. Bonds3

About 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid

1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid (PubChem CID 95888744) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
PubChem CID95888744
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESO=C([C@H]1CC=CCC1)N1CCC(C(=O)O)(n2cccn2)CC1
InChIInChI=1S/C16H21N3O3/c20-14(13-5-2-1-3-6-13)18-11-7-16(8-12-18,15(21)22)19-10-4-9-17-19/h1-2,4,9-10,13H,3,5-8,11-12H2,(H,21,22)/t13-/m0/s1
InChIKeyPXBNXGQBESJGOB-ZDUSSCGKSA-N
XLogP1.64
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid (CID 95888744) is 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid is O=C([C@H]1CC=CCC1)N1CCC(C(=O)O)(n2cccn2)CC1.
What is the InChIKey of 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The InChIKey is PXBNXGQBESJGOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-14(13-5-2-1-3-6-13)18-11-7-16(8-12-18,15(21)22)19-10-4-9-17-19/h1-2,4,9-10,13H,3,5-8,11-12H2,(H,21,22)/t13-/m0/s1.
What are the key properties of 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 95888744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).