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

C22H24ClF2N5O — CID 122633322

IUPAC1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one
SMILESCc1c(Cl)c(CF)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)(C)C)C1=O
InChIInChI=1S/C22H24ClF2N5O/c1-13-19(23)16(11-24)27-29(13)17-9-10-28(21(17)31)18-12-26-30(20(18)22(2,3)4)15-7-5-14(25)6-8-15/h5-8,12,17H,9-11H2,1-4H3
InChIKeyIDDHXTDXPPLVOY-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.91
Rot. Bonds4

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

1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one (PubChem CID 122633322) has the molecular formula C22H24ClF2N5O and a molecular weight of 447.92 g/mol. Its IUPAC name is 1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one
PubChem CID122633322
Molecular FormulaC22H24ClF2N5O
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Name1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one
SMILESCc1c(Cl)c(CF)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)(C)C)C1=O
InChIInChI=1S/C22H24ClF2N5O/c1-13-19(23)16(11-24)27-29(13)17-9-10-28(21(17)31)18-12-26-30(20(18)22(2,3)4)15-7-5-14(25)6-8-15/h5-8,12,17H,9-11H2,1-4H3
InChIKeyIDDHXTDXPPLVOY-UHFFFAOYSA-N
XLogP4.91
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.91
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-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one (CID 122633322) is 1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one is Cc1c(Cl)c(CF)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-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one?
The InChIKey is IDDHXTDXPPLVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N5O/c1-13-19(23)16(11-24)27-29(13)17-9-10-28(21(17)31)18-12-26-30(20(18)22(2,3)4)15-7-5-14(25)6-8-15/h5-8,12,17H,9-11H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one?
1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one has a molecular weight of 447.92 g/mol, XLogP of 4.91, 4 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-3-(fluoromethyl)-5-methylpyrazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 122633322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).