1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one

C18H13F4N3O3S — CID 20753401

IUPAC1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)C(=O)C(F)F)cc2-c2ccccc2)nc1
InChIInChI=1S/C18H13F4N3O3S/c1-29(27,28)12-7-8-15(23-10-12)25-13(11-5-3-2-4-6-11)9-14(24-25)18(21,22)16(26)17(19)20/h2-10,17H,1H3
InChIKeyKSMXWOSGZVLGDZ-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.26
Rot. Bonds6

About 1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one

1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one (PubChem CID 20753401) has the molecular formula C18H13F4N3O3S and a molecular weight of 427.38 g/mol. Its IUPAC name is 1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one
PubChem CID20753401
Molecular FormulaC18H13F4N3O3S
Molecular Weight427.38 g/mol
Exact Mass427.06
IUPAC Name1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)C(=O)C(F)F)cc2-c2ccccc2)nc1
InChIInChI=1S/C18H13F4N3O3S/c1-29(27,28)12-7-8-15(23-10-12)25-13(11-5-3-2-4-6-11)9-14(24-25)18(21,22)16(26)17(19)20/h2-10,17H,1H3
InChIKeyKSMXWOSGZVLGDZ-UHFFFAOYSA-N
XLogP3.26
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10271182
2-[3-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 18624104
methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 22226767
2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine
CID 20601429
2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 12972729
2-methyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
CID 10179470
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10135715
5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 10477108
4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole
CID 20601434
2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 151333347
N-butan-2-yl-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 22499789
2-[5-(furan-2-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991483

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one?
The IUPAC name of 1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one (CID 20753401) is 1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one.
What is the SMILES notation for 1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one?
The canonical SMILES for 1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)C(=O)C(F)F)cc2-c2ccccc2)nc1.
What is the InChIKey of 1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one?
The InChIKey is KSMXWOSGZVLGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O3S/c1-29(27,28)12-7-8-15(23-10-12)25-13(11-5-3-2-4-6-11)9-14(24-25)18(21,22)16(26)17(19)20/h2-10,17H,1H3.
What are the key properties of 1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one?
1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one has a molecular weight of 427.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one is sourced from PubChem (CID 20753401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).