1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid

C17H17Cl2N3O3 — CID 122113823

IUPAC1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H17Cl2N3O3/c1-10-2-3-11(17(24)25)8-21(10)16(23)12-7-20-22(9-12)15-5-4-13(18)6-14(15)19/h4-7,9-11H,2-3,8H2,1H3,(H,24,25)
InChIKeyJKBLLBFPQHGXLV-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.50
Rot. Bonds3

About 1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid

1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113823) has the molecular formula C17H17Cl2N3O3 and a molecular weight of 382.25 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113823
Molecular FormulaC17H17Cl2N3O3
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H17Cl2N3O3/c1-10-2-3-11(17(24)25)8-21(10)16(23)12-7-20-22(9-12)15-5-4-13(18)6-14(15)19/h4-7,9-11H,2-3,8H2,1H3,(H,24,25)
InChIKeyJKBLLBFPQHGXLV-UHFFFAOYSA-N
XLogP3.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119413440
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 120659511
2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 119178020
(3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695801
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 124690973
1-(5-chloro-6-ethoxypyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112919
6-methyl-1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122112680
[1-(2,4-dichlorophenyl)pyrazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546934
(2R)-1-[1-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-2-carboxylic acid
CID 86784862
1-(5-fluoropyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083524
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 86961111

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid (CID 122113823) is 1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is JKBLLBFPQHGXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3/c1-10-2-3-11(17(24)25)8-21(10)16(23)12-7-20-22(9-12)15-5-4-13(18)6-14(15)19/h4-7,9-11H,2-3,8H2,1H3,(H,24,25).
What are the key properties of 1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid?
1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 382.25 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).