4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one

C18H18F3N3O3S — CID 46890943

IUPAC4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one
SMILESCC1(C)C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O3S/c1-17(2)16(25)14-13(9-22-23-14)15(10-3-4-10)24(17)28(26,27)12-7-5-11(6-8-12)18(19,20)21/h5-10,15H,3-4H2,1-2H3,(H,22,23)
InChIKeyROOMENDPDNTBJY-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.55
Rot. Bonds3

About 4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one

4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one (PubChem CID 46890943) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one.

Molecular Properties

Compound Name4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one
PubChem CID46890943
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one
SMILESCC1(C)C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O3S/c1-17(2)16(25)14-13(9-22-23-14)15(10-3-4-10)24(17)28(26,27)12-7-5-11(6-8-12)18(19,20)21/h5-10,15H,3-4H2,1-2H3,(H,22,23)
InChIKeyROOMENDPDNTBJY-UHFFFAOYSA-N
XLogP3.55
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one?
The IUPAC name of 4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one (CID 46890943) is 4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one.
What is the SMILES notation for 4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one?
The canonical SMILES for 4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one is CC1(C)C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one?
The InChIKey is ROOMENDPDNTBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-17(2)16(25)14-13(9-22-23-14)15(10-3-4-10)24(17)28(26,27)12-7-5-11(6-8-12)18(19,20)21/h5-10,15H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one?
4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one has a molecular weight of 413.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]pyridin-7-one is sourced from PubChem (CID 46890943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).