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

C22H23ClF3N5O — CID 90225176

IUPAC(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
SMILESCc1cc(-n2ncc(N3CC[C@H](n4cc(C(F)(F)F)nc4C)C3=O)c2C(C)C)ccc1Cl
InChIInChI=1S/C22H23ClF3N5O/c1-12(2)20-18(10-27-31(20)15-5-6-16(23)13(3)9-15)29-8-7-17(21(29)32)30-11-19(22(24,25)26)28-14(30)4/h5-6,9-12,17H,7-8H2,1-4H3/t17-/m0/s1
InChIKeyTZYWCIBNLYYZLJ-KRWDZBQOSA-N
MW465.91 g/mol
LogP5.46
Rot. Bonds4

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

(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (PubChem CID 90225176) has the molecular formula C22H23ClF3N5O and a molecular weight of 465.91 g/mol. Its IUPAC name is (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
PubChem CID90225176
Molecular FormulaC22H23ClF3N5O
Molecular Weight465.91 g/mol
Exact Mass465.15
IUPAC Name(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
SMILESCc1cc(-n2ncc(N3CC[C@H](n4cc(C(F)(F)F)nc4C)C3=O)c2C(C)C)ccc1Cl
InChIInChI=1S/C22H23ClF3N5O/c1-12(2)20-18(10-27-31(20)15-5-6-16(23)13(3)9-15)29-8-7-17(21(29)32)30-11-19(22(24,25)26)28-14(30)4/h5-6,9-12,17H,7-8H2,1-4H3/t17-/m0/s1
InChIKeyTZYWCIBNLYYZLJ-KRWDZBQOSA-N
XLogP5.46
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.91
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (CID 90225176) is (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is Cc1cc(-n2ncc(N3CC[C@H](n4cc(C(F)(F)F)nc4C)C3=O)c2C(C)C)ccc1Cl.
What is the InChIKey of (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The InChIKey is TZYWCIBNLYYZLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23ClF3N5O/c1-12(2)20-18(10-27-31(20)15-5-6-16(23)13(3)9-15)29-8-7-17(21(29)32)30-11-19(22(24,25)26)28-14(30)4/h5-6,9-12,17H,7-8H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one has a molecular weight of 465.91 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 90225176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).