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

C22H22ClF4N5O — CID 90205701

IUPAC1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)(C)C)C1=O
InChIInChI=1S/C22H22ClF4N5O/c1-12-17(23)18(22(25,26)27)29-31(12)15-9-10-30(20(15)33)16-11-28-32(19(16)21(2,3)4)14-7-5-13(24)6-8-14/h5-8,11,15H,9-10H2,1-4H3
InChIKeyQYQDFURHZRAQGC-UHFFFAOYSA-N
MW483.90 g/mol
LogP5.46
Rot. Bonds3

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

1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one (PubChem CID 90205701) has the molecular formula C22H22ClF4N5O and a molecular weight of 483.90 g/mol. Its IUPAC name is 1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one
PubChem CID90205701
Molecular FormulaC22H22ClF4N5O
Molecular Weight483.90 g/mol
Exact Mass483.14
IUPAC Name1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)(C)C)C1=O
InChIInChI=1S/C22H22ClF4N5O/c1-12-17(23)18(22(25,26)27)29-31(12)15-9-10-30(20(15)33)16-11-28-32(19(16)21(2,3)4)14-7-5-13(24)6-8-14/h5-8,11,15H,9-10H2,1-4H3
InChIKeyQYQDFURHZRAQGC-UHFFFAOYSA-N
XLogP5.46
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-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-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one (CID 90205701) is 1-[5-tert-butyl-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-tert-butyl-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-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one is Cc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)(C)C)C1=O.
What is the InChIKey of 1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one?
The InChIKey is QYQDFURHZRAQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N5O/c1-12-17(23)18(22(25,26)27)29-31(12)15-9-10-30(20(15)33)16-11-28-32(19(16)21(2,3)4)14-7-5-13(24)6-8-14/h5-8,11,15H,9-10H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one?
1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one has a molecular weight of 483.90 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 90205701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).