2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone

C15H15ClFN3O — CID 124981202

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C15H15ClFN3O/c16-12-2-1-3-13(17)11(12)8-15(21)20-7-5-10(9-20)14-4-6-18-19-14/h1-4,6,10H,5,7-9H2,(H,18,19)/t10-/m0/s1
InChIKeyMOMPQPFYPGSSNE-JTQLQIEISA-N
MW307.76 g/mol
LogP2.76
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 124981202) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID124981202
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C15H15ClFN3O/c16-12-2-1-3-13(17)11(12)8-15(21)20-7-5-10(9-20)14-4-6-18-19-14/h1-4,6,10H,5,7-9H2,(H,18,19)/t10-/m0/s1
InChIKeyMOMPQPFYPGSSNE-JTQLQIEISA-N
XLogP2.76
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124761260
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155494157
1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 80660364
2-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746530
2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]ethanone
CID 129417108
3-[1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159909
2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877381
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
2-(2-chloro-6-fluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493667
(3S)-1-[(2,6-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 124568925
2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95768590

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone (CID 124981202) is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CC[C@H](c2ccn[nH]2)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is MOMPQPFYPGSSNE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15ClFN3O/c16-12-2-1-3-13(17)11(12)8-15(21)20-7-5-10(9-20)14-4-6-18-19-14/h1-4,6,10H,5,7-9H2,(H,18,19)/t10-/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 307.76 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124981202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).