(4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one

C19H22F3N3O3S — CID 46891517

IUPAC(4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
SMILESCC(C)[C@H]1C(=O)c2[nH]ncc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3O3S/c1-10(2)16-14-9-23-24-15(14)18(26)17(11(3)4)25(16)29(27,28)13-7-5-12(6-8-13)19(20,21)22/h5-11,16-17H,1-4H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyOPEFYDWQQPVVGM-SJORKVTESA-N
MW429.46 g/mol
LogP4.04
Rot. Bonds4

About (4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one

(4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one (PubChem CID 46891517) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is (4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one.

Molecular Properties

Compound Name(4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
PubChem CID46891517
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name(4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
SMILESCC(C)[C@H]1C(=O)c2[nH]ncc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3O3S/c1-10(2)16-14-9-23-24-15(14)18(26)17(11(3)4)25(16)29(27,28)13-7-5-12(6-8-13)19(20,21)22/h5-11,16-17H,1-4H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyOPEFYDWQQPVVGM-SJORKVTESA-N
XLogP4.04
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,6R)-5-(4-chlorophenyl)sulfonyl-4,6-diethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891411
(4R,6S)-5-(4-chlorophenylsulfonyl)-4,6-diethyl-5,6-dihydro-1H-pyrazolo[4,3-c]pyridin-7(4H)-one
CID 46891412
(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 46883804
6-Tert-butyl-4-cyclopropyl-5-(6-(trifluoromethyl)pyridin-3-ylsulfonyl)-5,6-dihydro-1H-pyrazolo[4,3-C]pyridin-7(4H)-one (structural mix)
CID 46890760
(4R,6S)-4-cyclopropyl-7,7-difluoro-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890816
4-Cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopentane]-7-one
CID 46890945
4-cyclopropyl-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891458
4,6-dicyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891518
(4R,6S)-4-cyclopropyl-6-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891576
(4R,6S)-4,6-diethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891578
12-(4-Chloro-benzenesulfonyl)-4,5,12-triaza-tricyclo[6.3.1.02,6]dodeca-2(6),3-dien-7-one
CID 16045318
4,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,3-c]pyridin-7-one
CID 16730727

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one?
The IUPAC name of (4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one (CID 46891517) is (4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one.
What is the SMILES notation for (4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one?
The canonical SMILES for (4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one is CC(C)[C@H]1C(=O)c2[nH]ncc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one?
The InChIKey is OPEFYDWQQPVVGM-SJORKVTESA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-10(2)16-14-9-23-24-15(14)18(26)17(11(3)4)25(16)29(27,28)13-7-5-12(6-8-13)19(20,21)22/h5-11,16-17H,1-4H3,(H,23,24)/t16-,17+/m1/s1.
What are the key properties of (4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one?
(4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one has a molecular weight of 429.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one is sourced from PubChem (CID 46891517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).