1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid

C17H18Cl2N4O3 — CID 122090594

IUPAC1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C17H18Cl2N4O3/c18-13-4-3-11(14(19)8-13)10-23-15(5-6-20-23)21-17(26)22-7-1-2-12(9-22)16(24)25/h3-6,8,12H,1-2,7,9-10H2,(H,21,26)(H,24,25)
InChIKeyREFKSDHULKCQNV-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.57
Rot. Bonds4

About 1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid

1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122090594) has the molecular formula C17H18Cl2N4O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122090594
Molecular FormulaC17H18Cl2N4O3
Molecular Weight397.26 g/mol
Exact Mass396.08
IUPAC Name1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C17H18Cl2N4O3/c18-13-4-3-11(14(19)8-13)10-23-15(5-6-20-23)21-17(26)22-7-1-2-12(9-22)16(24)25/h3-6,8,12H,1-2,7,9-10H2,(H,21,26)(H,24,25)
InChIKeyREFKSDHULKCQNV-UHFFFAOYSA-N
XLogP3.57
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 46568216
1-[[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122090603
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
(3S)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 125179775
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]oxane-4-carboxamide
CID 51248287
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 55870918
1-[3-(2,4-dichlorophenyl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122004839
1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102887
3-N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 112799172
1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122090605
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-piperidin-1-ylsulfonylbenzamide
CID 55435502
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46547114

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122090594) is 1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is REFKSDHULKCQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3/c18-13-4-3-11(14(19)8-13)10-23-15(5-6-20-23)21-17(26)22-7-1-2-12(9-22)16(24)25/h3-6,8,12H,1-2,7,9-10H2,(H,21,26)(H,24,25).
What are the key properties of 1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid?
1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 397.26 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122090594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).