2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid

C17H18Cl2N4O3 — CID 19485570

IUPAC2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H18Cl2N4O3/c18-13-2-1-12(14(19)9-13)10-21-5-7-22(8-6-21)16(24)11-23-15(17(25)26)3-4-20-23/h1-4,9H,5-8,10-11H2,(H,25,26)
InChIKeyCGWAYHWIRSEEMD-UHFFFAOYSA-N
MW397.26 g/mol
LogP2.23
Rot. Bonds5

About 2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485570) has the molecular formula C17H18Cl2N4O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is 2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485570
Molecular FormulaC17H18Cl2N4O3
Molecular Weight397.26 g/mol
Exact Mass396.08
IUPAC Name2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H18Cl2N4O3/c18-13-2-1-12(14(19)9-13)10-21-5-7-22(8-6-21)16(24)11-23-15(17(25)26)3-4-20-23/h1-4,9H,5-8,10-11H2,(H,25,26)
InChIKeyCGWAYHWIRSEEMD-UHFFFAOYSA-N
XLogP2.23
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485579
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531523
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 60780092
2-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazole-3-carboxylic acid
CID 19485605
2-[4-[2-(2,4-dichlorophenyl)acetyl]piperazin-1-yl]acetic acid
CID 43521392
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527787
2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492258
2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485709
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279232
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19506111
2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid
CID 60780144
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479072

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485570) is 2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid is O=C(O)c1ccnn1CC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is CGWAYHWIRSEEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3/c18-13-2-1-12(14(19)9-13)10-21-5-7-22(8-6-21)16(24)11-23-15(17(25)26)3-4-20-23/h1-4,9H,5-8,10-11H2,(H,25,26).
What are the key properties of 2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 397.26 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).