1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid

C20H26N4O4 — CID 58202101

IUPAC1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid
SMILESCN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(C(=O)O)nn1C
InChIInChI=1S/C20H26N4O4/c1-22(18-12-17(19(25)26)21-23(18)2)13-15-8-10-24(11-9-15)20(27)28-14-16-6-4-3-5-7-16/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,25,26)
InChIKeyUONAHWPVRKXTPG-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.60
Rot. Bonds6

About 1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid

1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid (PubChem CID 58202101) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid
PubChem CID58202101
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid
SMILESCN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(C(=O)O)nn1C
InChIInChI=1S/C20H26N4O4/c1-22(18-12-17(19(25)26)21-23(18)2)13-15-8-10-24(11-9-15)20(27)28-14-16-6-4-3-5-7-16/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,25,26)
InChIKeyUONAHWPVRKXTPG-UHFFFAOYSA-N
XLogP2.60
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137639960
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137659956
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137642527
Benzyl 4-[(2,5-dimethylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 2811731
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate
CID 155811135
Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate
CID 155815811
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate
CID 155817311
4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
CID 58202122
benzyl (3S)-3-[(3-acetyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 58202192
benzyl (3S)-3-[(3-ethoxycarbonyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 68391771
4-[2-(4-Fluoro-phenyl)-ethyl]-5,7-dioxo-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidinecarboxylic acid ethyl ester
CID 68986049
ethyl 5-(dimethylamino)-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 89648676

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid (CID 58202101) is 1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid is CN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(C(=O)O)nn1C.
What is the InChIKey of 1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid?
The InChIKey is UONAHWPVRKXTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-22(18-12-17(19(25)26)21-23(18)2)13-15-8-10-24(11-9-15)20(27)28-14-16-6-4-3-5-7-16/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,25,26).
What are the key properties of 1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid?
1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 58202101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).