1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one

C22H20ClF4N5O — CID 86723022

IUPAC1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one
SMILESC/C=C(\C)c1c(N2CCC(n3nc(C(F)(F)F)c(Cl)c3C)C2=O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H20ClF4N5O/c1-4-12(2)19-17(11-28-32(19)15-7-5-14(24)6-8-15)30-10-9-16(21(30)33)31-13(3)18(23)20(29-31)22(25,26)27/h4-8,11,16H,9-10H2,1-3H3/b12-4+
InChIKeyNDCJDFFXMOIQJT-UUILKARUSA-N
MW481.88 g/mol
LogP5.59
Rot. Bonds4

About 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one

1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one (PubChem CID 86723022) has the molecular formula C22H20ClF4N5O and a molecular weight of 481.88 g/mol. Its IUPAC name is 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one
PubChem CID86723022
Molecular FormulaC22H20ClF4N5O
Molecular Weight481.88 g/mol
Exact Mass481.13
IUPAC Name1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one
SMILESC/C=C(\C)c1c(N2CCC(n3nc(C(F)(F)F)c(Cl)c3C)C2=O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H20ClF4N5O/c1-4-12(2)19-17(11-28-32(19)15-7-5-14(24)6-8-15)30-10-9-16(21(30)33)31-13(3)18(23)20(29-31)22(25,26)27/h4-8,11,16H,9-10H2,1-3H3/b12-4+
InChIKeyNDCJDFFXMOIQJT-UUILKARUSA-N
XLogP5.59
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.88
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one (CID 86723022) is 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one is C/C=C(\C)c1c(N2CCC(n3nc(C(F)(F)F)c(Cl)c3C)C2=O)cnn1-c1ccc(F)cc1.
What is the InChIKey of 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one?
The InChIKey is NDCJDFFXMOIQJT-UUILKARUSA-N. The full InChI is InChI=1S/C22H20ClF4N5O/c1-4-12(2)19-17(11-28-32(19)15-7-5-14(24)6-8-15)30-10-9-16(21(30)33)31-13(3)18(23)20(29-31)22(25,26)27/h4-8,11,16H,9-10H2,1-3H3/b12-4+.
What are the key properties of 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one?
1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one has a molecular weight of 481.88 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 86723022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).