4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C22H24FN3O — CID 56917519

IUPAC4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCCC2c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H24FN3O/c1-16-20(22(27)26(24(16)2)19-7-4-3-5-8-19)15-25-14-6-9-21(25)17-10-12-18(23)13-11-17/h3-5,7-8,10-13,21H,6,9,14-15H2,1-2H3
InChIKeyQBGPPYOCABFRDV-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.96
Rot. Bonds4

About 4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 56917519) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID56917519
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCCC2c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H24FN3O/c1-16-20(22(27)26(24(16)2)19-7-4-3-5-8-19)15-25-14-6-9-21(25)17-10-12-18(23)13-11-17/h3-5,7-8,10-13,21H,6,9,14-15H2,1-2H3
InChIKeyQBGPPYOCABFRDV-UHFFFAOYSA-N
XLogP3.96
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 56917519) is 4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(CN2CCCC2c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is QBGPPYOCABFRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-16-20(22(27)26(24(16)2)19-7-4-3-5-8-19)15-25-14-6-9-21(25)17-10-12-18(23)13-11-17/h3-5,7-8,10-13,21H,6,9,14-15H2,1-2H3.
What are the key properties of 4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 365.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 56917519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).