1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid

C18H19Cl2N3O3 — CID 122117129

IUPAC1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CC(C)CC(C(=O)O)C2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O3/c1-10-5-12(18(25)26)9-22(8-10)17(24)16-6-11(2)23(21-16)13-3-4-14(19)15(20)7-13/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,25,26)
InChIKeyGVXQSOUATLCFHN-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.67
Rot. Bonds3

About 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid

1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122117129) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122117129
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CC(C)CC(C(=O)O)C2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O3/c1-10-5-12(18(25)26)9-22(8-10)17(24)16-6-11(2)23(21-16)13-3-4-14(19)15(20)7-13/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,25,26)
InChIKeyGVXQSOUATLCFHN-UHFFFAOYSA-N
XLogP3.67
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120533881
[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 136521082
[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 167924767
1-(5-carbamoyl-1-phenylpyrazole-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118366
1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 120512359
1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102762
(6R)-4-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]-6-methylmorpholine-2-carboxylic acid
CID 120536281
1-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 120512556
[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 110372815
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 107613689
1-(3,4-dichlorophenyl)-N,5-dimethyl-N-[(1-methylazetidin-3-yl)methyl]pyrazole-3-carboxamide
CID 167757303

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid (CID 122117129) is 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid is Cc1cc(C(=O)N2CC(C)CC(C(=O)O)C2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is GVXQSOUATLCFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-10-5-12(18(25)26)9-22(8-10)17(24)16-6-11(2)23(21-16)13-3-4-14(19)15(20)7-13/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,25,26).
What are the key properties of 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid?
1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 396.27 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).