5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole

C29H26F3N3O5S2 — CID 68655987

IUPAC5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(C2CCSC(c3cc(C(F)(F)F)nn3-c3ccccc3OCc3cccc([N+](=O)[O-])c3)C2)c1
InChIInChI=1S/C29H26F3N3O5S2/c1-42(38,39)23-9-5-7-20(15-23)21-12-13-41-27(16-21)25-17-28(29(30,31)32)33-34(25)24-10-2-3-11-26(24)40-18-19-6-4-8-22(14-19)35(36)37/h2-11,14-15,17,21,27H,12-13,16,18H2,1H3
InChIKeyKYUZIKRBAYDDRL-UHFFFAOYSA-N
MW617.67 g/mol
LogP7.13
Rot. Bonds8

About 5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole

5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 68655987) has the molecular formula C29H26F3N3O5S2 and a molecular weight of 617.67 g/mol. Its IUPAC name is 5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID68655987
Molecular FormulaC29H26F3N3O5S2
Molecular Weight617.67 g/mol
Exact Mass617.13
IUPAC Name5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(C2CCSC(c3cc(C(F)(F)F)nn3-c3ccccc3OCc3cccc([N+](=O)[O-])c3)C2)c1
InChIInChI=1S/C29H26F3N3O5S2/c1-42(38,39)23-9-5-7-20(15-23)21-12-13-41-27(16-21)25-17-28(29(30,31)32)33-34(25)24-10-2-3-11-26(24)40-18-19-6-4-8-22(14-19)35(36)37/h2-11,14-15,17,21,27H,12-13,16,18H2,1H3
InChIKeyKYUZIKRBAYDDRL-UHFFFAOYSA-N
XLogP7.13
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole (CID 68655987) is 5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(C2CCSC(c3cc(C(F)(F)F)nn3-c3ccccc3OCc3cccc([N+](=O)[O-])c3)C2)c1.
What is the InChIKey of 5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is KYUZIKRBAYDDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O5S2/c1-42(38,39)23-9-5-7-20(15-23)21-12-13-41-27(16-21)25-17-28(29(30,31)32)33-34(25)24-10-2-3-11-26(24)40-18-19-6-4-8-22(14-19)35(36)37/h2-11,14-15,17,21,27H,12-13,16,18H2,1H3.
What are the key properties of 5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole?
5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 617.67 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methylsulfonylphenyl)thian-2-yl]-1-[2-[(3-nitrophenyl)methoxy]phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 68655987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).