5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid

C21H28N4O3 — CID 122102969

IUPAC5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCCCc1c(NC(=O)N2CC(C)CC(C(=O)O)C2)cnn1-c1ccc(C)cc1
InChIInChI=1S/C21H28N4O3/c1-4-5-19-18(11-22-25(19)17-8-6-14(2)7-9-17)23-21(28)24-12-15(3)10-16(13-24)20(26)27/h6-9,11,15-16H,4-5,10,12-13H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyWDNHUBSVZBRLOG-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.71
Rot. Bonds5

About 5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122102969) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122102969
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCCCc1c(NC(=O)N2CC(C)CC(C(=O)O)C2)cnn1-c1ccc(C)cc1
InChIInChI=1S/C21H28N4O3/c1-4-5-19-18(11-22-25(19)17-8-6-14(2)7-9-17)23-21(28)24-12-15(3)10-16(13-24)20(26)27/h6-9,11,15-16H,4-5,10,12-13H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyWDNHUBSVZBRLOG-UHFFFAOYSA-N
XLogP3.71
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(3-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122091731
1-[(5-ethyl-1-pentan-3-ylpyrazol-4-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102953
1-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122089636
1-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122090975
5-methyl-1-[(1-methyl-5-phenylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122103131
1-[(2,5-dimethyl-4-pyridinyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 166238376
5-methyl-1-[(2-methyl-5-pyridin-3-ylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122103026
5-methyl-1-[(1-methyl-3-propylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122102727
5-methyl-1-[(2-methyl-5-morpholin-4-ylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122103044
1-[(2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101857
(3R)-1-N-(5-ethyl-1-phenylpyrazol-4-yl)piperidine-1,3-dicarboxamide
CID 124843438
1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102926

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122102969) is 5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid is CCCc1c(NC(=O)N2CC(C)CC(C(=O)O)C2)cnn1-c1ccc(C)cc1.
What is the InChIKey of 5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is WDNHUBSVZBRLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-4-5-19-18(11-22-25(19)17-8-6-14(2)7-9-17)23-21(28)24-12-15(3)10-16(13-24)20(26)27/h6-9,11,15-16H,4-5,10,12-13H2,1-3H3,(H,23,28)(H,26,27).
What are the key properties of 5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122102969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).