4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one

C21H21FN4O2 — CID 25477043

IUPAC4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CN2CCNC(=O)C2)c(F)c1
InChIInChI=1S/C21H21FN4O2/c1-28-17-7-8-18(19(22)11-17)21-15(12-25-10-9-23-20(27)14-25)13-26(24-21)16-5-3-2-4-6-16/h2-8,11,13H,9-10,12,14H2,1H3,(H,23,27)
InChIKeyJJJYGPKMMONFHS-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.62
Rot. Bonds5

About 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one

4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one (PubChem CID 25477043) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one
PubChem CID25477043
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CN2CCNC(=O)C2)c(F)c1
InChIInChI=1S/C21H21FN4O2/c1-28-17-7-8-18(19(22)11-17)21-15(12-25-10-9-23-20(27)14-25)13-26(24-21)16-5-3-2-4-6-16/h2-8,11,13H,9-10,12,14H2,1H3,(H,23,27)
InChIKeyJJJYGPKMMONFHS-UHFFFAOYSA-N
XLogP2.62
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
CID 26325235
1-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812599
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propylpiperidin-4-amine
CID 16190345
1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189779
5-[[3-(4-Butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432945
4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one
CID 86271143
5-(4-methoxybenzyl)-4-oxo-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 1474584
3-(4-Methoxyphenyl)-1-phenyl-4-pyrazolamine
CID 2110942
N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
CID 5308627
2-{8-Methyl-1H,4H-chromeno[4,3-C]pyrazol-1-YL}-N-phenyl-N-(prop-2-EN-1-YL)acetamide
CID 9550937
2-{1H,4H-Chromeno[4,3-C]pyrazol-1-YL}-1-[4-(2-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 16010667

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one (CID 25477043) is 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one is COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCNC(=O)C2)c(F)c1.
What is the InChIKey of 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one?
The InChIKey is JJJYGPKMMONFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-28-17-7-8-18(19(22)11-17)21-15(12-25-10-9-23-20(27)14-25)13-26(24-21)16-5-3-2-4-6-16/h2-8,11,13H,9-10,12,14H2,1H3,(H,23,27).
What are the key properties of 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one?
4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one has a molecular weight of 380.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 25477043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).