3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole

C19H19F3N4O3S — CID 53186376

IUPAC3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H19F3N4O3S/c1-12-18(13(2)29-24-12)30(27,28)25-8-3-9-26-16(11-25)10-17(23-26)14-4-6-15(7-5-14)19(20,21)22/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyMBVJCAWJLVRPOU-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.77
Rot. Bonds3

About 3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole

3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole (PubChem CID 53186376) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole
PubChem CID53186376
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H19F3N4O3S/c1-12-18(13(2)29-24-12)30(27,28)25-8-3-9-26-16(11-25)10-17(23-26)14-4-6-15(7-5-14)19(20,21)22/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyMBVJCAWJLVRPOU-UHFFFAOYSA-N
XLogP3.77
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(1-Ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole
CID 46955584
3,5-Dimethyl-4-[[2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole
CID 53186373
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(4-fluorobenzyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 19916034
N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 67198005
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 67198630
N-ethyl-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 67200926
N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 4866612
N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 5258072
3,5-dimethyl-N-[(1R)-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-oxazole-4-sulfonamide
CID 25578412
3,5-dimethyl-N-[(1S)-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-oxazole-4-sulfonamide
CID 25578418
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 35527686
3-(2-fluorophenyl)-5-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 42395454

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole (CID 53186376) is 3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of 3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole?
The InChIKey is MBVJCAWJLVRPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-12-18(13(2)29-24-12)30(27,28)25-8-3-9-26-16(11-25)10-17(23-26)14-4-6-15(7-5-14)19(20,21)22/h4-7,10H,3,8-9,11H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole?
3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole has a molecular weight of 440.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole is sourced from PubChem (CID 53186376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).