4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine

C21H16BrF3N4O2S — CID 71553144

IUPAC4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C=Cc2[nH]ncc2C1c1cccc(C2CC2)c1Br
InChIInChI=1S/C21H16BrF3N4O2S/c22-19-14(12-4-5-12)2-1-3-15(19)20-16-11-27-28-17(16)8-9-29(20)32(30,31)13-6-7-18(26-10-13)21(23,24)25/h1-3,6-12,20H,4-5H2,(H,27,28)
InChIKeyNZEVYMHOUDQJNT-UHFFFAOYSA-N
MW525.35 g/mol
LogP5.23
Rot. Bonds4

About 4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine

4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine (PubChem CID 71553144) has the molecular formula C21H16BrF3N4O2S and a molecular weight of 525.35 g/mol. Its IUPAC name is 4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine.

Molecular Properties

Compound Name4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine
PubChem CID71553144
Molecular FormulaC21H16BrF3N4O2S
Molecular Weight525.35 g/mol
Exact Mass524.01
IUPAC Name4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C=Cc2[nH]ncc2C1c1cccc(C2CC2)c1Br
InChIInChI=1S/C21H16BrF3N4O2S/c22-19-14(12-4-5-12)2-1-3-15(19)20-16-11-27-28-17(16)8-9-29(20)32(30,31)13-6-7-18(26-10-13)21(23,24)25/h1-3,6-12,20H,4-5H2,(H,27,28)
InChIKeyNZEVYMHOUDQJNT-UHFFFAOYSA-N
XLogP5.23
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.35
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine?
The IUPAC name of 4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine (CID 71553144) is 4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine.
What is the SMILES notation for 4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine?
The canonical SMILES for 4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C=Cc2[nH]ncc2C1c1cccc(C2CC2)c1Br.
What is the InChIKey of 4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine?
The InChIKey is NZEVYMHOUDQJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N4O2S/c22-19-14(12-4-5-12)2-1-3-15(19)20-16-11-27-28-17(16)8-9-29(20)32(30,31)13-6-7-18(26-10-13)21(23,24)25/h1-3,6-12,20H,4-5H2,(H,27,28).
What are the key properties of 4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine?
4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine has a molecular weight of 525.35 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine is sourced from PubChem (CID 71553144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).