2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol

C23H19BrF3N3O3S2 — CID 68655620

IUPAC2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1nn(-c2cccnc2C(F)(F)F)c(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)c1Br
InChIInChI=1S/C23H19BrF3N3O3S2/c1-22(2,31)21-18(24)19(30(29-21)15-5-4-12-28-20(15)23(25,26)27)17-11-10-16(34-17)13-6-8-14(9-7-13)35(3,32)33/h4-12,31H,1-3H3
InChIKeyNJHBRUJUZSUBSU-UHFFFAOYSA-N
MW586.46 g/mol
LogP6.07
Rot. Bonds5

About 2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol

2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (PubChem CID 68655620) has the molecular formula C23H19BrF3N3O3S2 and a molecular weight of 586.46 g/mol. Its IUPAC name is 2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
PubChem CID68655620
Molecular FormulaC23H19BrF3N3O3S2
Molecular Weight586.46 g/mol
Exact Mass585.00
IUPAC Name2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1nn(-c2cccnc2C(F)(F)F)c(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)c1Br
InChIInChI=1S/C23H19BrF3N3O3S2/c1-22(2,31)21-18(24)19(30(29-21)15-5-4-12-28-20(15)23(25,26)27)17-11-10-16(34-17)13-6-8-14(9-7-13)35(3,32)33/h4-12,31H,1-3H3
InChIKeyNJHBRUJUZSUBSU-UHFFFAOYSA-N
XLogP6.07
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.46
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (CID 68655620) is 2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1nn(-c2cccnc2C(F)(F)F)c(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)c1Br.
What is the InChIKey of 2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
The InChIKey is NJHBRUJUZSUBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N3O3S2/c1-22(2,31)21-18(24)19(30(29-21)15-5-4-12-28-20(15)23(25,26)27)17-11-10-16(34-17)13-6-8-14(9-7-13)35(3,32)33/h4-12,31H,1-3H3.
What are the key properties of 2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 586.46 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 68655620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).