1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid

C21H28N4O4 — CID 53213874

IUPAC1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid
SMILESCCCC(=O)Nc1c(C)nn(-c2ccc(OC)cc2)c1N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H28N4O4/c1-4-5-18(26)22-19-14(2)23-25(16-6-8-17(29-3)9-7-16)20(19)24-12-10-15(11-13-24)21(27)28/h6-9,15H,4-5,10-13H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyXKHJLULEYGVDAV-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.23
Rot. Bonds7

About 1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid

1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid (PubChem CID 53213874) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid
PubChem CID53213874
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid
SMILESCCCC(=O)Nc1c(C)nn(-c2ccc(OC)cc2)c1N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H28N4O4/c1-4-5-18(26)22-19-14(2)23-25(16-6-8-17(29-3)9-7-16)20(19)24-12-10-15(11-13-24)21(27)28/h6-9,15H,4-5,10-13H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyXKHJLULEYGVDAV-UHFFFAOYSA-N
XLogP3.23
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]piperidine-4-carboxamide
CID 46358585
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 92876422
1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxylic acid
CID 118759012
1-[1-(4-chlorophenyl)-3-methyl-4-(propanoylamino)pyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 46358687
1-[4-benzamido-3-methyl-1-(3-methylphenyl)pyrazol-5-yl]piperidine-4-carboxylic acid
CID 53213876
N-[2-(4-chlorophenyl)ethyl]-1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]piperidine-4-carboxamide
CID 46358581
1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 46358606
N-[(3-chlorophenyl)methyl]-1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]piperidine-4-carboxamide
CID 46358570
N-[4-(4-methoxypiperidin-1-yl)phenyl]butanamide
CID 90595801
1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-prop-2-enylpiperidine-4-carboxamide
CID 46358533
1-[4-[ethyl-(5-hydroxy-6-methyl-2-pyridinyl)amino]phenyl]-N-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 174345211

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid (CID 53213874) is 1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid is CCCC(=O)Nc1c(C)nn(-c2ccc(OC)cc2)c1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid?
The InChIKey is XKHJLULEYGVDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-5-18(26)22-19-14(2)23-25(16-6-8-17(29-3)9-7-16)20(19)24-12-10-15(11-13-24)21(27)28/h6-9,15H,4-5,10-13H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid?
1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 53213874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).