3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid

C16H23N3O3 — CID 86283128

IUPAC3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cc(C)[nH]n2)C1
InChIInChI=1S/C16H23N3O3/c1-11(2)5-7-16(15(21)22)6-4-8-19(10-16)14(20)13-9-12(3)17-18-13/h5,9H,4,6-8,10H2,1-3H3,(H,17,18)(H,21,22)
InChIKeyNCEUMNIPGVVIBT-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.38
Rot. Bonds4

About 3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid

3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 86283128) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID86283128
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cc(C)[nH]n2)C1
InChIInChI=1S/C16H23N3O3/c1-11(2)5-7-16(15(21)22)6-4-8-19(10-16)14(20)13-9-12(3)17-18-13/h5,9H,4,6-8,10H2,1-3H3,(H,17,18)(H,21,22)
InChIKeyNCEUMNIPGVVIBT-UHFFFAOYSA-N
XLogP2.38
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 25282717
(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 97140635
[(5R)-2-methyl-2,7-diazaspiro[4.5]decan-7-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 95229385
(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56759251
(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 97122700
(3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid
CID 97115546
1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 72929349
1-(5-methylpyrazine-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86283011
(3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 97119130
3-methyl-9-(5-methyl-1H-pyrazole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56907295
(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 97154272
1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 70717173

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid (CID 86283128) is 3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid is CC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cc(C)[nH]n2)C1.
What is the InChIKey of 3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is NCEUMNIPGVVIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11(2)5-7-16(15(21)22)6-4-8-19(10-16)14(20)13-9-12(3)17-18-13/h5,9H,4,6-8,10H2,1-3H3,(H,17,18)(H,21,22).
What are the key properties of 3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid?
3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 86283128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).