3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one

C16H19FN4O — CID 121150887

IUPAC3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CCC(n3ccnn3)C2)ccc1F
InChIInChI=1S/C16H19FN4O/c1-12-10-13(2-4-15(12)17)3-5-16(22)20-8-6-14(11-20)21-9-7-18-19-21/h2,4,7,9-10,14H,3,5-6,8,11H2,1H3
InChIKeyHWXHJJOBSMKCBS-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.13
Rot. Bonds4

About 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one

3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 121150887) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID121150887
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CCC(n3ccnn3)C2)ccc1F
InChIInChI=1S/C16H19FN4O/c1-12-10-13(2-4-15(12)17)3-5-16(22)20-8-6-14(11-20)21-9-7-18-19-21/h2,4,7,9-10,14H,3,5-6,8,11H2,1H3
InChIKeyHWXHJJOBSMKCBS-UHFFFAOYSA-N
XLogP2.13
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 131701872
3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
CID 121164901
3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150892
3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 91814731
3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178593
methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264274
1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 121150879
3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178598
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
CID 90586674
2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 121150862
2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877292
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150838

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one (CID 121150887) is 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one is Cc1cc(CCC(=O)N2CCC(n3ccnn3)C2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is HWXHJJOBSMKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-12-10-13(2-4-15(12)17)3-5-16(22)20-8-6-14(11-20)21-9-7-18-19-21/h2,4,7,9-10,14H,3,5-6,8,11H2,1H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one?
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 302.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121150887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).