1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone

C21H26FN3O3S — CID 123682888

IUPAC1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2ncc3c2CCC(C)(S(=O)(=O)c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C21H26FN3O3S/c1-15(26)24-11-8-18(9-12-24)25-20-7-10-21(2,13-16(20)14-23-25)29(27,28)19-5-3-17(22)4-6-19/h3-6,14,18H,7-13H2,1-2H3
InChIKeyRKLDLEXXRFLPMG-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.93
Rot. Bonds3

About 1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone

1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 123682888) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone
PubChem CID123682888
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2ncc3c2CCC(C)(S(=O)(=O)c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C21H26FN3O3S/c1-15(26)24-11-8-18(9-12-24)25-20-7-10-21(2,13-16(20)14-23-25)29(27,28)19-5-3-17(22)4-6-19/h3-6,14,18H,7-13H2,1-2H3
InChIKeyRKLDLEXXRFLPMG-UHFFFAOYSA-N
XLogP2.93
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Benzenesulfonyl)-7-benzyl-1-methyl-5,6-dihydropyrazolo[5,4-h]quinolin-2-one
CID 122190668
2-((4-fluorophenyl)thio)-N-((4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl)acetamide
CID 91629653
3-(phenylsulfonyl)-N-((4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl)propanamide
CID 91629655
2-methylbutan-2-yl 4-[5-ethenyl-4-[(E)-2-(2-fluoro-4-methylsulfonylphenyl)prop-1-enyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 68021993
ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate
CID 123537577
1-[(6S)-3-cyclopropylsulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 158857732
1-[(6S)-6-methyl-3-propan-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 161412408
1-(2,5-difluorophenyl)sulfonyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)piperidine-4-carboxamide
CID 55601975
2-(3-fluorophenyl)-1-[(1R,8S)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
CID 92603153
2-(3-fluorophenyl)-1-[(1S,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
CID 92603155
2-(3-fluorophenyl)-1-[(1S,8S)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
CID 98076630
2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
CID 98076634

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone (CID 123682888) is 1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2ncc3c2CCC(C)(S(=O)(=O)c2ccc(F)cc2)C3)CC1.
What is the InChIKey of 1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is RKLDLEXXRFLPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-15(26)24-11-8-18(9-12-24)25-20-7-10-21(2,13-16(20)14-23-25)29(27,28)19-5-3-17(22)4-6-19/h3-6,14,18H,7-13H2,1-2H3.
What are the key properties of 1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 419.52 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123682888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).