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

C21H20ClF4N5O — CID 90205689

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one
SMILESCCCc1c(N2CCC(n3nc(C(F)(F)F)c(Cl)c3C)C2=O)cnn1-c1cccc(F)c1
InChIInChI=1S/C21H20ClF4N5O/c1-3-5-15-17(11-27-31(15)14-7-4-6-13(23)10-14)29-9-8-16(20(29)32)30-12(2)18(22)19(28-30)21(24,25)26/h4,6-7,10-11,16H,3,5,8-9H2,1-2H3
InChIKeyXQFKFVDJDLBGSW-UHFFFAOYSA-N
MW469.87 g/mol
LogP5.12
Rot. Bonds5

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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one (PubChem CID 90205689) has the molecular formula C21H20ClF4N5O and a molecular weight of 469.87 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one
PubChem CID90205689
Molecular FormulaC21H20ClF4N5O
Molecular Weight469.87 g/mol
Exact Mass469.13
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one
SMILESCCCc1c(N2CCC(n3nc(C(F)(F)F)c(Cl)c3C)C2=O)cnn1-c1cccc(F)c1
InChIInChI=1S/C21H20ClF4N5O/c1-3-5-15-17(11-27-31(15)14-7-4-6-13(23)10-14)29-9-8-16(20(29)32)30-12(2)18(22)19(28-30)21(24,25)26/h4,6-7,10-11,16H,3,5,8-9H2,1-2H3
InChIKeyXQFKFVDJDLBGSW-UHFFFAOYSA-N
XLogP5.12
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.87
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one (CID 90205689) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one is CCCc1c(N2CCC(n3nc(C(F)(F)F)c(Cl)c3C)C2=O)cnn1-c1cccc(F)c1.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one?
The InChIKey is XQFKFVDJDLBGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N5O/c1-3-5-15-17(11-27-31(15)14-7-4-6-13(23)10-14)29-9-8-16(20(29)32)30-12(2)18(22)19(28-30)21(24,25)26/h4,6-7,10-11,16H,3,5,8-9H2,1-2H3.
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one has a molecular weight of 469.87 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 90205689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).