1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C15H21N3O3 — CID 72894630

IUPAC1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(C(=O)Cn2nccc2C)C1
InChIInChI=1S/C15H21N3O3/c1-3-6-15(14(20)21)7-4-9-17(11-15)13(19)10-18-12(2)5-8-16-18/h3,5,8H,1,4,6-7,9-11H2,2H3,(H,20,21)
InChIKeyVPBSLIMZRDHRIU-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.46
Rot. Bonds5

About 1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid

1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 72894630) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID72894630
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(C(=O)Cn2nccc2C)C1
InChIInChI=1S/C15H21N3O3/c1-3-6-15(14(20)21)7-4-9-17(11-15)13(19)10-18-12(2)5-8-16-18/h3,5,8H,1,4,6-7,9-11H2,2H3,(H,20,21)
InChIKeyVPBSLIMZRDHRIU-UHFFFAOYSA-N
XLogP1.46
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.46
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-(5-methylpyrazine-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86283011
2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 91945370
(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 97122700
(3S)-1-(4-methylpiperazine-1-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97120677
(3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97126715
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
(3R)-N-methyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-3-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
CID 95851003
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[2-(5-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97145545
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[2-(5-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97145546
3-ethyl-8-[2-(5-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70720566
(3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97145078

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 72894630) is 1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CCC1(C(=O)O)CCCN(C(=O)Cn2nccc2C)C1.
What is the InChIKey of 1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is VPBSLIMZRDHRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-6-15(14(20)21)7-4-9-17(11-15)13(19)10-18-12(2)5-8-16-18/h3,5,8H,1,4,6-7,9-11H2,2H3,(H,20,21).
What are the key properties of 1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 72894630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).