3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

C18H22FN3O — CID 125022280

IUPAC3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCc1cn[nH]c1[C@@H]1CCCCN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-13-12-20-21-18(13)16-4-2-3-11-22(16)17(23)10-7-14-5-8-15(19)9-6-14/h5-6,8-9,12,16H,2-4,7,10-11H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyYPNPFJCWULVWOL-INIZCTEOSA-N
MW315.39 g/mol
LogP3.54
Rot. Bonds4

About 3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 125022280) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID125022280
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCc1cn[nH]c1[C@@H]1CCCCN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-13-12-20-21-18(13)16-4-2-3-11-22(16)17(23)10-7-14-5-8-15(19)9-6-14/h5-6,8-9,12,16H,2-4,7,10-11H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyYPNPFJCWULVWOL-INIZCTEOSA-N
XLogP3.54
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluorophenyl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124950069
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124952381
3-(4-fluorophenyl)-1-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110104424
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124953230
2-ethoxy-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 73439591
1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110096331
3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 110218110
3-(3-chloro-1,2-oxazol-5-yl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124986328
1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 124941970
2-[(2R)-1-[3-(4-fluorophenyl)propanoyl]piperidin-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
CID 92636784
2-[(2S)-1-[3-(4-fluorophenyl)propanoyl]piperidin-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
CID 92636783
3-(4-fluorophenyl)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110247872

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (CID 125022280) is 3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is Cc1cn[nH]c1[C@@H]1CCCCN1C(=O)CCc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is YPNPFJCWULVWOL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-13-12-20-21-18(13)16-4-2-3-11-22(16)17(23)10-7-14-5-8-15(19)9-6-14/h5-6,8-9,12,16H,2-4,7,10-11H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 315.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 125022280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).