methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate

C24H25FN4O3 — CID 25311862

IUPACmethyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1Cc1cn(-c2cccc(C)c2)nc1-c1cccc(F)c1
InChIInChI=1S/C24H25FN4O3/c1-16-5-3-8-20(11-16)29-15-18(23(27-29)17-6-4-7-19(25)12-17)14-28-10-9-26-24(31)21(28)13-22(30)32-2/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3,(H,26,31)/t21-/m0/s1
InChIKeyBGLWPYJBAPURIH-NRFANRHFSA-N
MW436.49 g/mol
LogP2.85
Rot. Bonds6

About methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 25311862) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate
PubChem CID25311862
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Namemethyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1Cc1cn(-c2cccc(C)c2)nc1-c1cccc(F)c1
InChIInChI=1S/C24H25FN4O3/c1-16-5-3-8-20(11-16)29-15-18(23(27-29)17-6-4-7-19(25)12-17)14-28-10-9-26-24(31)21(28)13-22(30)32-2/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3,(H,26,31)/t21-/m0/s1
InChIKeyBGLWPYJBAPURIH-NRFANRHFSA-N
XLogP2.85
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

[4-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]methanol
CID 70747526
[(3R)-4-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]methanol
CID 95873525
1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-(methoxymethyl)piperidine
CID 42567707
4-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-methylpiperazin-2-one
CID 70768807
N-[2-[1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]ethyl]acetamide
CID 26332794
methyl 2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231924
4-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methylamino]cyclohexan-1-ol
CID 42215151
3-ethyl-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-2-one
CID 45210363
methyl 2-[(2R)-1-[(3-chlorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231928
ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 2996935
methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate
CID 136549919
(3R)-N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-N,1-dimethylpyrrolidin-3-amine
CID 95892061

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate (CID 25311862) is methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1Cc1cn(-c2cccc(C)c2)nc1-c1cccc(F)c1.
What is the InChIKey of methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is BGLWPYJBAPURIH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-16-5-3-8-20(11-16)29-15-18(23(27-29)17-6-4-7-19(25)12-17)14-28-10-9-26-24(31)21(28)13-22(30)32-2/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3,(H,26,31)/t21-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 436.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 25311862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).