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

C26H31FN4O2 — CID 42525507

IUPAC(4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCCN1C[C@H](CN(C)Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1=O
InChIInChI=1S/C26H31FN4O2/c1-5-30-15-19(12-25(30)32)14-29(3)16-21-17-31(23-9-7-6-8-18(23)2)28-26(21)20-10-11-24(33-4)22(27)13-20/h6-11,13,17,19H,5,12,14-16H2,1-4H3/t19-/m0/s1
InChIKeySBBIRZKKPJLVBF-IBGZPJMESA-N
MW450.56 g/mol
LogP4.30
Rot. Bonds8

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

(4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one (PubChem CID 42525507) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is (4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
PubChem CID42525507
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name(4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCCN1C[C@H](CN(C)Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1=O
InChIInChI=1S/C26H31FN4O2/c1-5-30-15-19(12-25(30)32)14-29(3)16-21-17-31(23-9-7-6-8-18(23)2)28-26(21)20-10-11-24(33-4)22(27)13-20/h6-11,13,17,19H,5,12,14-16H2,1-4H3/t19-/m0/s1
InChIKeySBBIRZKKPJLVBF-IBGZPJMESA-N
XLogP4.30
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-2-pyrazolidin-4-ylethanamine
CID 74798849
3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol
CID 45229661
(4S)-1-ethyl-4-[[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 25460197
1-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
CID 29087819
1-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-3-ol
CID 45222602
2-[(2S)-1-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]ethanol
CID 95889035
3-[(2S)-1-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
CID 29022180
N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine
CID 26318553
[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanamine;hydrochloride
CID 155977757
4-ethyl-3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazole
CID 141089638
2-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]ethanol
CID 70734493
(4R)-1-ethyl-4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 26322446

Frequently Asked Questions

What is the IUPAC name of (4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one (CID 42525507) is (4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one is CCN1C[C@H](CN(C)Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1=O.
What is the InChIKey of (4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
The InChIKey is SBBIRZKKPJLVBF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-5-30-15-19(12-25(30)32)14-29(3)16-21-17-31(23-9-7-6-8-18(23)2)28-26(21)20-10-11-24(33-4)22(27)13-20/h6-11,13,17,19H,5,12,14-16H2,1-4H3/t19-/m0/s1.
What are the key properties of (4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
(4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one has a molecular weight of 450.56 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 42525507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).