1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C16H25N3O4 — CID 72926896

IUPAC1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(C(=O)Cc2c(C)n[nH]c2C)C1
InChIInChI=1S/C16H25N3O4/c1-11-13(12(2)18-17-11)9-14(20)19-7-4-5-16(10-19,15(21)22)6-8-23-3/h4-10H2,1-3H3,(H,17,18)(H,21,22)
InChIKeyYMWVXKCAKGUGKT-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.30
Rot. Bonds6

About 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 72926896) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID72926896
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(C(=O)Cc2c(C)n[nH]c2C)C1
InChIInChI=1S/C16H25N3O4/c1-11-13(12(2)18-17-11)9-14(20)19-7-4-5-16(10-19,15(21)22)6-8-23-3/h4-10H2,1-3H3,(H,17,18)(H,21,22)
InChIKeyYMWVXKCAKGUGKT-UHFFFAOYSA-N
XLogP1.30
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72894002
(3R)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide
CID 95851205
1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 86283168
(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97117341
3-(2-methoxyethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine-3-carboxylic acid
CID 72915565
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72904377
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone
CID 131889726
(3R)-3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97126186
3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 72876430
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 124943762
(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97137305
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72899060

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 72926896) is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is COCCC1(C(=O)O)CCCN(C(=O)Cc2c(C)n[nH]c2C)C1.
What is the InChIKey of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is YMWVXKCAKGUGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11-13(12(2)18-17-11)9-14(20)19-7-4-5-16(10-19,15(21)22)6-8-23-3/h4-10H2,1-3H3,(H,17,18)(H,21,22).
What are the key properties of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72926896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).