2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid

C21H26N4O4 — CID 120697164

IUPAC2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC1(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C21H26N4O4/c1-20(2,19(28)29)25-13-16(12-22-25)23-18(27)21(3)10-7-11-24(14-21)17(26)15-8-5-4-6-9-15/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyGPVUSEJRXHAIKX-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.58
Rot. Bonds5

About 2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120697164) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120697164
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC1(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C21H26N4O4/c1-20(2,19(28)29)25-13-16(12-22-25)23-18(27)21(3)10-7-11-24(14-21)17(26)15-8-5-4-6-9-15/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyGPVUSEJRXHAIKX-UHFFFAOYSA-N
XLogP2.58
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(1-benzylcyclobutanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697767
2-[4-[(1-benzylcyclopropanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696283
N-(2-amino-2-methylpropyl)-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119628747
2-[4-[(1-ethylcyclopentanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697765
1-benzoyl-3-methyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide
CID 119452421
2-methyl-2-[4-[[1-(2-methylpropyl)cyclobutanecarbonyl]amino]pyrazol-1-yl]propanoic acid
CID 120697304
1-benzoyl-N-[(1-hydroxycyclobutyl)methyl]-3-methylpiperidine-3-carboxamide
CID 111539458
1-benzoyl-3-methyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119502630
(2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614834
2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696592
2-[4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696919
tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate
CID 97332381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120697164) is 2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid is CC1(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of 2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is GPVUSEJRXHAIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-20(2,19(28)29)25-13-16(12-22-25)23-18(27)21(3)10-7-11-24(14-21)17(26)15-8-5-4-6-9-15/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,23,27)(H,28,29).
What are the key properties of 2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120697164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).