1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid

C17H25N3O2 — CID 167919475

IUPAC1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid
SMILESC=CCC1(C(=O)O)CCN(Cc2cnn(C3CCC3)c2)CC1
InChIInChI=1S/C17H25N3O2/c1-2-6-17(16(21)22)7-9-19(10-8-17)12-14-11-18-20(13-14)15-4-3-5-15/h2,11,13,15H,1,3-10,12H2,(H,21,22)
InChIKeyNDUYMOHXKOQQFA-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.85
Rot. Bonds6

About 1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid

1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid (PubChem CID 167919475) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid
PubChem CID167919475
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid
SMILESC=CCC1(C(=O)O)CCN(Cc2cnn(C3CCC3)c2)CC1
InChIInChI=1S/C17H25N3O2/c1-2-6-17(16(21)22)7-9-19(10-8-17)12-14-11-18-20(13-14)15-4-3-5-15/h2,11,13,15H,1,3-10,12H2,(H,21,22)
InChIKeyNDUYMOHXKOQQFA-UHFFFAOYSA-N
XLogP2.85
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.85
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

1-ethyl-4-prop-2-enylpiperidine-4-carboxylic acid
CID 163236372
1-[(3-cyclopentylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72879340
1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72931140
(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 163309505
(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97123144
[(2R)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone
CID 97383858
4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 70774741
4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylic acid
CID 139535625
4-[4-(aminomethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 84735443
1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72922657
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97148072
N-[(1-cyclopentylpyrazol-4-yl)methyl]ethanamine
CID 61271729

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid (CID 167919475) is 1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid is C=CCC1(C(=O)O)CCN(Cc2cnn(C3CCC3)c2)CC1.
What is the InChIKey of 1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid?
The InChIKey is NDUYMOHXKOQQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-2-6-17(16(21)22)7-9-19(10-8-17)12-14-11-18-20(13-14)15-4-3-5-15/h2,11,13,15H,1,3-10,12H2,(H,21,22).
What are the key properties of 1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid?
1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-prop-2-enylpiperidine-4-carboxylic acid is sourced from PubChem (CID 167919475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).