5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid

C21H27N3O4 — CID 122118295

IUPAC5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C21H27N3O4/c1-14(2)13-28-18-12-24(17-7-5-4-6-8-17)22-19(18)20(25)23-10-15(3)9-16(11-23)21(26)27/h4-8,12,14-16H,9-11,13H2,1-3H3,(H,26,27)
InChIKeyPGPMHDHHFAOTNV-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.09
Rot. Bonds6

About 5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid

5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122118295) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID122118295
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C21H27N3O4/c1-14(2)13-28-18-12-24(17-7-5-4-6-8-17)22-19(18)20(25)23-10-15(3)9-16(11-23)21(26)27/h4-8,12,14-16H,9-11,13H2,1-3H3,(H,26,27)
InChIKeyPGPMHDHHFAOTNV-UHFFFAOYSA-N
XLogP3.09
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120978923
[3-(methylamino)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
CID 119492158
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
CID 119638258
[4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
CID 119647294
(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 99638837
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
CID 120809106
(4-ethoxy-1-phenylpyrazol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429819
4-(2-methylpropoxy)-1-phenyl-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119453024
N-[2-(aminomethyl)cyclopentyl]-4-(2-methylpropoxy)-1-phenylpyrazole-3-carboxamide
CID 119604031
1-[2-(2-methoxyethoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119800
4-(2-methylpropoxy)-N-(2-oxo-1-pyridinyl)-1-phenylpyrazole-3-carboxamide
CID 166317144
5-methyl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 122117858

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid (CID 122118295) is 5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid is CC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is PGPMHDHHFAOTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(2)13-28-18-12-24(17-7-5-4-6-8-17)22-19(18)20(25)23-10-15(3)9-16(11-23)21(26)27/h4-8,12,14-16H,9-11,13H2,1-3H3,(H,26,27).
What are the key properties of 5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid?
5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122118295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).