1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid

C16H17FN4O3 — CID 21070969

IUPAC1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C16H17FN4O3/c17-13-1-3-14(4-2-13)19-5-7-20(8-6-19)15(22)11-21-10-12(9-18-21)16(23)24/h1-4,9-10H,5-8,11H2,(H,23,24)
InChIKeyHTDAWBFKDSZHNE-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.07
Rot. Bonds4

About 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 21070969) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID21070969
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C16H17FN4O3/c17-13-1-3-14(4-2-13)19-5-7-20(8-6-19)15(22)11-21-10-12(9-18-21)16(23)24/h1-4,9-10H,5-8,11H2,(H,23,24)
InChIKeyHTDAWBFKDSZHNE-UHFFFAOYSA-N
XLogP1.07
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71801682
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688043
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 19527668
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 861157
4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide
CID 46270570
3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 64685927
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 9081569
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804359
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 21070969) is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is HTDAWBFKDSZHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c17-13-1-3-14(4-2-13)19-5-7-20(8-6-19)15(22)11-21-10-12(9-18-21)16(23)24/h1-4,9-10H,5-8,11H2,(H,23,24).
What are the key properties of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 332.34 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 21070969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).