3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C23H22F3N3O2 — CID 46042656

IUPAC3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(Oc2ccc(F)cc2F)c1CCC(=O)N1CCCC1
InChIInChI=1S/C23H22F3N3O2/c1-15-19(9-11-22(30)28-12-2-3-13-28)23(31-21-10-6-17(25)14-20(21)26)29(27-15)18-7-4-16(24)5-8-18/h4-8,10,14H,2-3,9,11-13H2,1H3
InChIKeyDUPGYNQVUJPUHQ-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.95
Rot. Bonds6

About 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 46042656) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID46042656
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(Oc2ccc(F)cc2F)c1CCC(=O)N1CCCC1
InChIInChI=1S/C23H22F3N3O2/c1-15-19(9-11-22(30)28-12-2-3-13-28)23(31-21-10-6-17(25)14-20(21)26)29(27-15)18-7-4-16(24)5-8-18/h4-8,10,14H,2-3,9,11-13H2,1H3
InChIKeyDUPGYNQVUJPUHQ-UHFFFAOYSA-N
XLogP4.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-Fluorophenyl)-5-(2-methoxyphenoxy)-3-methyl-1H-pyrazol-4-YL]-N-(2-methylpropyl)propanamide
CID 46042663
N,N-Diethyl-3-[1-(4-fluorophenyl)-3-methyl-5-phenoxy-1H-pyrazol-4-YL]propanamide
CID 46042751
3-[5-(3-Fluorophenoxy)-3-methyl-1-(2-methylphenyl)-1H-pyrazol-4-YL]-N-(prop-2-EN-1-YL)propanamide
CID 46042928
3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-N-(2-methoxyethyl)propanamide
CID 46042434
3-[3-Ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)-1H-pyrazol-4-YL]-N-(propan-2-YL)propanamide
CID 46042436
N,N-Diethyl-3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)-1H-pyrazol-4-YL]propanamide
CID 46042448
3-[3-Ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)-1H-pyrazol-4-YL]-1-(thiomorpholin-4-YL)propan-1-one
CID 46042450
3-[3-Ethyl-1-(4-fluorophenyl)-5-phenoxy-1H-pyrazol-4-YL]-N-[(oxolan-2-YL)methyl]propanamide
CID 46042487
3-[3-Ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46042488
3-[5-(2,4-Difluorophenoxy)-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-YL]-N-(2-methoxyethyl)propanamide
CID 46042641
3-[5-(2,4-Difluorophenoxy)-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-YL]-N-(prop-2-EN-1-YL)propanamide
CID 46042655
3-[5-(2,4-Difluorophenoxy)-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-YL]-N-methyl-N-(propan-2-YL)propanamide
CID 46042659

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 46042656) is 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1nn(-c2ccc(F)cc2)c(Oc2ccc(F)cc2F)c1CCC(=O)N1CCCC1.
What is the InChIKey of 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is DUPGYNQVUJPUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-15-19(9-11-22(30)28-12-2-3-13-28)23(31-21-10-6-17(25)14-20(21)26)29(27-15)18-7-4-16(24)5-8-18/h4-8,10,14H,2-3,9,11-13H2,1H3.
What are the key properties of 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 429.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 46042656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).