(4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one

C25H29FN4O — CID 25460197

IUPAC(4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCCN1C[C@H](CN(C)Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1=O
InChIInChI=1S/C25H29FN4O/c1-4-29-15-19(12-24(29)31)14-28(3)16-21-17-30(23-10-5-7-18(2)11-23)27-25(21)20-8-6-9-22(26)13-20/h5-11,13,17,19H,4,12,14-16H2,1-3H3/t19-/m0/s1
InChIKeyJHWQMNBODWCIEA-IBGZPJMESA-N
MW420.53 g/mol
LogP4.29
Rot. Bonds7

About (4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one

(4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one (PubChem CID 25460197) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is (4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
PubChem CID25460197
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name(4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCCN1C[C@H](CN(C)Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1=O
InChIInChI=1S/C25H29FN4O/c1-4-29-15-19(12-24(29)31)14-28(3)16-21-17-30(23-10-5-7-18(2)11-23)27-25(21)20-8-6-9-22(26)13-20/h5-11,13,17,19H,4,12,14-16H2,1-3H3/t19-/m0/s1
InChIKeyJHWQMNBODWCIEA-IBGZPJMESA-N
XLogP4.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-N,1-dimethylpyrrolidin-3-amine
CID 95892061
N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-2-morpholin-4-ylethanamine
CID 29151070
(4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 42525507
N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-5-yl)methanamine
CID 28730007
1-ethyl-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrrolidin-2-one
CID 45180339
4-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-methylpiperazin-2-one
CID 70768807
2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol
CID 25378437
4-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methylamino]cyclohexan-1-ol
CID 42215151
1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-(methoxymethyl)piperidine
CID 42567707
(1R)-N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 42462698
N-[2-[1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]ethyl]acetamide
CID 26332794
[(3R)-4-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]methanol
CID 95873525

Frequently Asked Questions

What is the IUPAC name of (4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one (CID 25460197) is (4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one is CCN1C[C@H](CN(C)Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1=O.
What is the InChIKey of (4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
The InChIKey is JHWQMNBODWCIEA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29FN4O/c1-4-29-15-19(12-24(29)31)14-28(3)16-21-17-30(23-10-5-7-18(2)11-23)27-25(21)20-8-6-9-22(26)13-20/h5-11,13,17,19H,4,12,14-16H2,1-3H3/t19-/m0/s1.
What are the key properties of (4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
(4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one has a molecular weight of 420.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 25460197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).