3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one

C21H21FN4O2 — CID 138567307

IUPAC3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Nc3ccc(F)cc3C)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H21FN4O2/c1-13-9-15(22)3-6-18(13)25-19-7-8-26(21(19)27)16-4-5-17(20(10-16)28-2)14-11-23-24-12-14/h3-6,9-12,19,25H,7-8H2,1-2H3,(H,23,24)
InChIKeyXKCHTGDMXDTLDW-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.75
Rot. Bonds5

About 3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one

3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one (PubChem CID 138567307) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
PubChem CID138567307
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Nc3ccc(F)cc3C)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H21FN4O2/c1-13-9-15(22)3-6-18(13)25-19-7-8-26(21(19)27)16-4-5-17(20(10-16)28-2)14-11-23-24-12-14/h3-6,9-12,19,25H,7-8H2,1-2H3,(H,23,24)
InChIKeyXKCHTGDMXDTLDW-UHFFFAOYSA-N
XLogP3.75
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-ethoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(3-methoxyanilino)pyrrolidin-2-one
CID 122515789
3-(3-fluoroanilino)-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 122515866
3-(4-fluoro-3-methoxyanilino)-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one
CID 122515822
1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine
CID 138567296
3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 118238909
3-(4-fluoro-3-methoxyanilino)-1-[5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one
CID 122515764
1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine
CID 138567222
3-(4-fluoro-3-hydroxyanilino)-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one
CID 145153544
3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one
CID 133353914
1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 161203994
1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 158702947
1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 157443084

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one (CID 138567307) is 3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one is COc1cc(N2CCC(Nc3ccc(F)cc3C)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The InChIKey is XKCHTGDMXDTLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13-9-15(22)3-6-18(13)25-19-7-8-26(21(19)27)16-4-5-17(20(10-16)28-2)14-11-23-24-12-14/h3-6,9-12,19,25H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one has a molecular weight of 380.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 138567307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).