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

C17H18Cl2N4O3 — CID 122090605

IUPAC1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C17H18Cl2N4O3/c18-13-3-1-2-12(15(13)19)10-23-14(4-7-20-23)21-17(26)22-8-5-11(6-9-22)16(24)25/h1-4,7,11H,5-6,8-10H2,(H,21,26)(H,24,25)
InChIKeyKGDBYVMPMLCEQA-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.57
Rot. Bonds4

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

1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122090605) has the molecular formula C17H18Cl2N4O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122090605
Molecular FormulaC17H18Cl2N4O3
Molecular Weight397.26 g/mol
Exact Mass396.08
IUPAC Name1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C17H18Cl2N4O3/c18-13-3-1-2-12(15(13)19)10-23-14(4-7-20-23)21-17(26)22-8-5-11(6-9-22)16(24)25/h1-4,7,11H,5-6,8-10H2,(H,21,26)(H,24,25)
InChIKeyKGDBYVMPMLCEQA-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

3-N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 112799172
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 24509873
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide;hydrochloride
CID 119274816
1-(1,3-benzoxazol-2-yl)-N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
CID 24597757
3-amino-N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119696113
1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122090594
1-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904793
(3S)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 125179775
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-3-carboxamide;hydrochloride
CID 119274820
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide
CID 119696124
1-[[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122090603
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-methylphenyl)acetamide
CID 18096376

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid (CID 122090605) is 1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is KGDBYVMPMLCEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3/c18-13-3-1-2-12(15(13)19)10-23-14(4-7-20-23)21-17(26)22-8-5-11(6-9-22)16(24)25/h1-4,7,11H,5-6,8-10H2,(H,21,26)(H,24,25).
What are the key properties of 1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid?
1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-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-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122090605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).