4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid

C20H29N3O3 — CID 56912077

IUPAC4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)c1ccn(C2(C(=O)O)CCN(C(=O)C3CC=CCC3)CC2)n1
InChIInChI=1S/C20H29N3O3/c1-19(2,3)16-9-12-23(21-16)20(18(25)26)10-13-22(14-11-20)17(24)15-7-5-4-6-8-15/h4-5,9,12,15H,6-8,10-11,13-14H2,1-3H3,(H,25,26)
InChIKeyBLWATTCNVJCPNR-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.94
Rot. Bonds3

About 4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid

4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid (PubChem CID 56912077) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid
PubChem CID56912077
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)c1ccn(C2(C(=O)O)CCN(C(=O)C3CC=CCC3)CC2)n1
InChIInChI=1S/C20H29N3O3/c1-19(2,3)16-9-12-23(21-16)20(18(25)26)10-13-22(14-11-20)17(24)15-7-5-4-6-8-15/h4-5,9,12,15H,6-8,10-11,13-14H2,1-3H3,(H,25,26)
InChIKeyBLWATTCNVJCPNR-UHFFFAOYSA-N
XLogP2.94
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-tert-butylpyrazol-1-yl)-1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carboxylic acid
CID 56884134
1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 95888744
4-(3-tert-butylpyrazol-1-yl)-1-(spiro[2.3]hexane-2-carbonyl)piperidine-4-carboxylic acid
CID 56906206
1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 70781523
6-(cyclohex-3-ene-1-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174433
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 95770969
4-[3-(furan-2-yl)pyrazol-1-yl]-1-[(3R)-oxolane-3-carbonyl]piperidine-4-carboxylic acid
CID 95874973
cyclohex-3-en-1-yl-(3-methylidenepiperidin-1-yl)methanone
CID 126855015
[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 94797927
cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162626054
[(1S)-cyclohex-3-en-1-yl]-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 94096909
N-benzyl-6-(cyclohex-3-ene-1-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465913

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid (CID 56912077) is 4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid is CC(C)(C)c1ccn(C2(C(=O)O)CCN(C(=O)C3CC=CCC3)CC2)n1.
What is the InChIKey of 4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is BLWATTCNVJCPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-19(2,3)16-9-12-23(21-16)20(18(25)26)10-13-22(14-11-20)17(24)15-7-5-4-6-8-15/h4-5,9,12,15H,6-8,10-11,13-14H2,1-3H3,(H,25,26).
What are the key properties of 4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid?
4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56912077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).