1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C18H21ClN4O3 — CID 122102762

IUPAC1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(NC(=O)N2CC(C)CC(C(=O)O)C2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN4O3/c1-11-6-13(17(24)25)10-22(9-11)18(26)20-16-7-12(2)23(21-16)15-5-3-4-14(19)8-15/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,24,25)(H,20,21,26)
InChIKeySWYQYPDOKQRDRY-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.41
Rot. Bonds3

About 1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102762) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102762
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(NC(=O)N2CC(C)CC(C(=O)O)C2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN4O3/c1-11-6-13(17(24)25)10-22(9-11)18(26)20-16-7-12(2)23(21-16)15-5-3-4-14(19)8-15/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,24,25)(H,20,21,26)
InChIKeySWYQYPDOKQRDRY-UHFFFAOYSA-N
XLogP3.41
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-cyclohexyl-5-methylpyrazol-3-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103163
1-[[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122088889
1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102744
1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089042
(3aS,6aR)-2-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089077
1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117129
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103113
1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102649
1-[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119754
5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102444
1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 120512359
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102762) is 1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is Cc1cc(NC(=O)N2CC(C)CC(C(=O)O)C2)nn1-c1cccc(Cl)c1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is SWYQYPDOKQRDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11-6-13(17(24)25)10-22(9-11)18(26)20-16-7-12(2)23(21-16)15-5-3-4-14(19)8-15/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,24,25)(H,20,21,26).
What are the key properties of 1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 376.84 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).