5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid

C17H17FN4O4 — CID 29095767

IUPAC5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C17H17FN4O4/c1-20-14(12(10-19-20)17(25)26)16(24)22-8-6-21(7-9-22)15(23)11-4-2-3-5-13(11)18/h2-5,10H,6-9H2,1H3,(H,25,26)
InChIKeyIBOBRHVZQUTKDM-UHFFFAOYSA-N
MW360.35 g/mol
LogP0.86
Rot. Bonds3

About 5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid

5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 29095767) has the molecular formula C17H17FN4O4 and a molecular weight of 360.35 g/mol. Its IUPAC name is 5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID29095767
Molecular FormulaC17H17FN4O4
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC Name5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C17H17FN4O4/c1-20-14(12(10-19-20)17(25)26)16(24)22-8-6-21(7-9-22)15(23)11-4-2-3-5-13(11)18/h2-5,10H,6-9H2,1H3,(H,25,26)
InChIKeyIBOBRHVZQUTKDM-UHFFFAOYSA-N
XLogP0.86
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303219
5-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 29095932
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid
CID 19496196
(4-butylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 113072774
1-methyl-5-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 29096210
1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19623779
5-(3,5-dimethylpiperidine-1-carbonyl)-1-methylpyrazole-4-carboxylic acid
CID 19623713
2-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397164
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
[4-(2-fluorobenzoyl)piperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 142266464
[4-(2,6-difluorophenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113081228

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid (CID 29095767) is 5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is IBOBRHVZQUTKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4/c1-20-14(12(10-19-20)17(25)26)16(24)22-8-6-21(7-9-22)15(23)11-4-2-3-5-13(11)18/h2-5,10H,6-9H2,1H3,(H,25,26).
What are the key properties of 5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid?
5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 360.35 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 29095767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).