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

C23H25FN4O2 — CID 45210363

IUPAC3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1F
InChIInChI=1S/C23H25FN4O2/c1-3-21-23(29)25-11-12-27(21)14-16-15-28(17-7-5-4-6-8-17)26-22(16)19-10-9-18(30-2)13-20(19)24/h4-10,13,15,21H,3,11-12,14H2,1-2H3,(H,25,29)
InChIKeyINXINEKXWWHJHX-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.40
Rot. Bonds6

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

3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one (PubChem CID 45210363) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one
PubChem CID45210363
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1F
InChIInChI=1S/C23H25FN4O2/c1-3-21-23(29)25-11-12-27(21)14-16-15-28(17-7-5-4-6-8-17)26-22(16)19-10-9-18(30-2)13-20(19)24/h4-10,13,15,21H,3,11-12,14H2,1-2H3,(H,25,29)
InChIKeyINXINEKXWWHJHX-UHFFFAOYSA-N
XLogP3.40
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperidin-4-yl]morpholine
CID 29258599
N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
CID 42158119
3-ethyl-4-[4-(2-fluoro-4-methoxyphenyl)naphthalene-1-carbonyl]piperazin-2-one
CID 172655604
N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
CID 26331494
methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate
CID 25311862
5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 46872458
N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-5-yl)methanamine
CID 25367281
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
CID 45196801
N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95717662
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine
CID 25454592
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]acetamide
CID 24791239
N-butyl-2-[(2R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95723294

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of 3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one (CID 45210363) is 3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one is CCC1C(=O)NCCN1Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1F.
What is the InChIKey of 3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one?
The InChIKey is INXINEKXWWHJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-3-21-23(29)25-11-12-27(21)14-16-15-28(17-7-5-4-6-8-17)26-22(16)19-10-9-18(30-2)13-20(19)24/h4-10,13,15,21H,3,11-12,14H2,1-2H3,(H,25,29).
What are the key properties of 3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one?
3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one has a molecular weight of 408.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 45210363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).