4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine

C19H18F5N3O2S — CID 46890818

IUPAC4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C1C1CC1
InChIInChI=1S/C19H18F5N3O2S/c20-18(21)16-14(9-25-26-16)15(10-1-2-10)27(17(18)11-3-4-11)30(28,29)13-7-5-12(6-8-13)19(22,23)24/h5-11,15,17H,1-4H2,(H,25,26)
InChIKeyVNQXLMZPYKCPBB-UHFFFAOYSA-N
MW447.43 g/mol
LogP4.45
Rot. Bonds4

About 4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine

4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine (PubChem CID 46890818) has the molecular formula C19H18F5N3O2S and a molecular weight of 447.43 g/mol. Its IUPAC name is 4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine.

Molecular Properties

Compound Name4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
PubChem CID46890818
Molecular FormulaC19H18F5N3O2S
Molecular Weight447.43 g/mol
Exact Mass447.10
IUPAC Name4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C1C1CC1
InChIInChI=1S/C19H18F5N3O2S/c20-18(21)16-14(9-25-26-16)15(10-1-2-10)27(17(18)11-3-4-11)30(28,29)13-7-5-12(6-8-13)19(22,23)24/h5-11,15,17H,1-4H2,(H,25,26)
InChIKeyVNQXLMZPYKCPBB-UHFFFAOYSA-N
XLogP4.45
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine?
The IUPAC name of 4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine (CID 46890818) is 4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine.
What is the SMILES notation for 4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine?
The canonical SMILES for 4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C1C1CC1.
What is the InChIKey of 4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine?
The InChIKey is VNQXLMZPYKCPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O2S/c20-18(21)16-14(9-25-26-16)15(10-1-2-10)27(17(18)11-3-4-11)30(28,29)13-7-5-12(6-8-13)19(22,23)24/h5-11,15,17H,1-4H2,(H,25,26).
What are the key properties of 4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine?
4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine has a molecular weight of 447.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dicyclopropyl-7,7-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine is sourced from PubChem (CID 46890818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).