1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid

C21H26N4O4 — CID 119250668

IUPAC1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)nn1C
InChIInChI=1S/C21H26N4O4/c1-13(2)18-12-17(23-24(18)3)19(26)22-16-6-4-14(5-7-16)20(27)25-10-8-15(9-11-25)21(28)29/h4-7,12-13,15H,8-11H2,1-3H3,(H,22,26)(H,28,29)
InChIKeyCZBVWMIQKCLBBL-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.73
Rot. Bonds5

About 1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid

1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid (PubChem CID 119250668) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
PubChem CID119250668
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)nn1C
InChIInChI=1S/C21H26N4O4/c1-13(2)18-12-17(23-24(18)3)19(26)22-16-6-4-14(5-7-16)20(27)25-10-8-15(9-11-25)21(28)29/h4-7,12-13,15H,8-11H2,1-3H3,(H,22,26)(H,28,29)
InChIKeyCZBVWMIQKCLBBL-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250648
1-[4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250541
1-[4-[(5-chloropyridine-2-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 120528053
1-(4-benzamidobenzoyl)piperidine-4-carboxylic acid
CID 94830857
1-[4-[(3-chlorobenzoyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250693
1-[4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250636
1-[4-[(3,5-dimethylfuran-2-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250572
1-[4-[(5-chlorofuran-2-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119955465
1-[4-[(5-chlorothiophene-2-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250444
1-[4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 120528030
1-[4-[(2-ethylbenzoyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 120528033
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid (CID 119250668) is 1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid is CC(C)c1cc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)nn1C.
What is the InChIKey of 1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid?
The InChIKey is CZBVWMIQKCLBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13(2)18-12-17(23-24(18)3)19(26)22-16-6-4-14(5-7-16)20(27)25-10-8-15(9-11-25)21(28)29/h4-7,12-13,15H,8-11H2,1-3H3,(H,22,26)(H,28,29).
What are the key properties of 1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid?
1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119250668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).