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

C21H18ClF4N5O — CID 90205620

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3cccc(F)c3)c2C2CC2)C1=O
InChIInChI=1S/C21H18ClF4N5O/c1-11-17(22)19(21(24,25)26)28-30(11)15-7-8-29(20(15)32)16-10-27-31(18(16)12-5-6-12)14-4-2-3-13(23)9-14/h2-4,9-10,12,15H,5-8H2,1H3
InChIKeyLAZUFKYKXRWPHU-UHFFFAOYSA-N
MW467.85 g/mol
LogP5.04
Rot. Bonds4

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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one (PubChem CID 90205620) has the molecular formula C21H18ClF4N5O and a molecular weight of 467.85 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one
PubChem CID90205620
Molecular FormulaC21H18ClF4N5O
Molecular Weight467.85 g/mol
Exact Mass467.11
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3cccc(F)c3)c2C2CC2)C1=O
InChIInChI=1S/C21H18ClF4N5O/c1-11-17(22)19(21(24,25)26)28-30(11)15-7-8-29(20(15)32)16-10-27-31(18(16)12-5-6-12)14-4-2-3-13(23)9-14/h2-4,9-10,12,15H,5-8H2,1H3
InChIKeyLAZUFKYKXRWPHU-UHFFFAOYSA-N
XLogP5.04
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.85
LogP ≤ 55.04
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-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one (CID 90205620) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-cyclopropyl-1-(3-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-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one is Cc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3cccc(F)c3)c2C2CC2)C1=O.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one?
The InChIKey is LAZUFKYKXRWPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O/c1-11-17(22)19(21(24,25)26)28-30(11)15-7-8-29(20(15)32)16-10-27-31(18(16)12-5-6-12)14-4-2-3-13(23)9-14/h2-4,9-10,12,15H,5-8H2,1H3.
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one has a molecular weight of 467.85 g/mol, XLogP of 5.04, 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-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 90205620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).