(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C15H23N3O2 — CID 97137305

IUPAC(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(Cc2c(C)n[nH]c2C)C1
InChIInChI=1S/C15H23N3O2/c1-4-6-15(14(19)20)7-5-8-18(10-15)9-13-11(2)16-17-12(13)3/h4H,1,5-10H2,2-3H3,(H,16,17)(H,19,20)/t15-/m0/s1
InChIKeyVPJSAPZDPIMPIG-HNNXBMFYSA-N
MW277.37 g/mol
LogP2.27
Rot. Bonds5

About (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97137305) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97137305
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(Cc2c(C)n[nH]c2C)C1
InChIInChI=1S/C15H23N3O2/c1-4-6-15(14(19)20)7-5-8-18(10-15)9-13-11(2)16-17-12(13)3/h4H,1,5-10H2,2-3H3,(H,16,17)(H,19,20)/t15-/m0/s1
InChIKeyVPJSAPZDPIMPIG-HNNXBMFYSA-N
XLogP2.27
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.27
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

1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72899060
[1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol
CID 86283580
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97123144
(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97136190
(3S)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97145160
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
1-[(3-cyclopentylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72879340
(3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 129494393
1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72931140
3-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 65068542

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97137305) is (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@]1(C(=O)O)CCCN(Cc2c(C)n[nH]c2C)C1.
What is the InChIKey of (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is VPJSAPZDPIMPIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-6-15(14(19)20)7-5-8-18(10-15)9-13-11(2)16-17-12(13)3/h4H,1,5-10H2,2-3H3,(H,16,17)(H,19,20)/t15-/m0/s1.
What are the key properties of (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97137305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).