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

C19H23ClN4O4 — CID 58202157

IUPAC4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
SMILESCN(c1c(Cl)c(C(=O)O)nn1C)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H23ClN4O4/c1-22(17-15(20)16(18(25)26)21-23(17)2)14-9-6-10-24(11-14)19(27)28-12-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyOJLWZHMEAMELPK-AWEZNQCLSA-N
MW406.87 g/mol
LogP3.01
Rot. Bonds5

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

4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid (PubChem CID 58202157) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is 4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
PubChem CID58202157
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Name4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
SMILESCN(c1c(Cl)c(C(=O)O)nn1C)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H23ClN4O4/c1-22(17-15(20)16(18(25)26)21-23(17)2)14-9-6-10-24(11-14)19(27)28-12-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyOJLWZHMEAMELPK-AWEZNQCLSA-N
XLogP3.01
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl 4-fluoro-1-methyl-5-[(3S)-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate
CID 131870931
5-(3-Benzyloxycarbonylamino-pyrrolidin-1-YL)-4-fluoro-1-methyl-1H-pyrazole-3-carboxylic acid ethyl ester
CID 134715745
4-[(benzyloxy)carbonyl]-5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 165897323
rac-(5R,7R)-4-[(benzyloxy)carbonyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 165898404
rac-(5R,7R)-4-[(benzyloxy)carbonyl]-5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 165898425
4-[(benzyloxy)carbonyl]-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 165901199
4-[(benzyloxy)carbonyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 165902670
4-[(benzyloxy)carbonyl]-7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 165903652
(5S,7R)-5-phenyl-4-phenylmethoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 165903989

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid (CID 58202157) is 4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid is CN(c1c(Cl)c(C(=O)O)nn1C)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid?
The InChIKey is OJLWZHMEAMELPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-22(17-15(20)16(18(25)26)21-23(17)2)14-9-6-10-24(11-14)19(27)28-12-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of 4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid?
4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid has a molecular weight of 406.87 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 58202157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).