1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one

C22H23ClF3N5O2 — CID 123842005

IUPAC1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
SMILESCOc1cc(-n2ncc(N3CCC(n4cc(C(F)(F)F)nc4C)C3=O)c2C(C)C)ccc1Cl
InChIInChI=1S/C22H23ClF3N5O2/c1-12(2)20-17(10-27-31(20)14-5-6-15(23)18(9-14)33-4)29-8-7-16(21(29)32)30-11-19(22(24,25)26)28-13(30)3/h5-6,9-12,16H,7-8H2,1-4H3
InChIKeyFMMZVWUILMBPQK-UHFFFAOYSA-N
MW481.91 g/mol
LogP5.16
Rot. Bonds5

About 1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one

1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (PubChem CID 123842005) has the molecular formula C22H23ClF3N5O2 and a molecular weight of 481.91 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
PubChem CID123842005
Molecular FormulaC22H23ClF3N5O2
Molecular Weight481.91 g/mol
Exact Mass481.15
IUPAC Name1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
SMILESCOc1cc(-n2ncc(N3CCC(n4cc(C(F)(F)F)nc4C)C3=O)c2C(C)C)ccc1Cl
InChIInChI=1S/C22H23ClF3N5O2/c1-12(2)20-17(10-27-31(20)14-5-6-15(23)18(9-14)33-4)29-8-7-16(21(29)32)30-11-19(22(24,25)26)28-13(30)3/h5-6,9-12,16H,7-8H2,1-4H3
InChIKeyFMMZVWUILMBPQK-UHFFFAOYSA-N
XLogP5.16
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.91
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (CID 123842005) is 1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is COc1cc(-n2ncc(N3CCC(n4cc(C(F)(F)F)nc4C)C3=O)c2C(C)C)ccc1Cl.
What is the InChIKey of 1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The InChIKey is FMMZVWUILMBPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O2/c1-12(2)20-17(10-27-31(20)14-5-6-15(23)18(9-14)33-4)29-8-7-16(21(29)32)30-11-19(22(24,25)26)28-13(30)3/h5-6,9-12,16H,7-8H2,1-4H3.
What are the key properties of 1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one has a molecular weight of 481.91 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 123842005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).