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

C20H18ClF4N5O — CID 90205546

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one
SMILESCCc1c(N2CCC(n3nc(C(F)(F)F)c(Cl)c3C)C2=O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C20H18ClF4N5O/c1-3-14-16(10-26-30(14)13-6-4-12(22)5-7-13)28-9-8-15(19(28)31)29-11(2)17(21)18(27-29)20(23,24)25/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyMKZMBSQPOKZACH-UHFFFAOYSA-N
MW455.84 g/mol
LogP4.73
Rot. Bonds4

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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one (PubChem CID 90205546) has the molecular formula C20H18ClF4N5O and a molecular weight of 455.84 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one
PubChem CID90205546
Molecular FormulaC20H18ClF4N5O
Molecular Weight455.84 g/mol
Exact Mass455.11
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one
SMILESCCc1c(N2CCC(n3nc(C(F)(F)F)c(Cl)c3C)C2=O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C20H18ClF4N5O/c1-3-14-16(10-26-30(14)13-6-4-12(22)5-7-13)28-9-8-15(19(28)31)29-11(2)17(21)18(27-29)20(23,24)25/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyMKZMBSQPOKZACH-UHFFFAOYSA-N
XLogP4.73
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.84
LogP ≤ 54.73
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-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one (CID 90205546) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one is CCc1c(N2CCC(n3nc(C(F)(F)F)c(Cl)c3C)C2=O)cnn1-c1ccc(F)cc1.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one?
The InChIKey is MKZMBSQPOKZACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N5O/c1-3-14-16(10-26-30(14)13-6-4-12(22)5-7-13)28-9-8-15(19(28)31)29-11(2)17(21)18(27-29)20(23,24)25/h4-7,10,15H,3,8-9H2,1-2H3.
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one has a molecular weight of 455.84 g/mol, XLogP of 4.73, 4 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-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 90205546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).