1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

C24H20ClF3N2O3S2 — CID 59633455

IUPAC1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2csc(-c3cc(C(F)(F)F)nn3-c3ccccc3OCCCCl)c2)c1
InChIInChI=1S/C24H20ClF3N2O3S2/c1-35(31,32)18-7-4-6-16(12-18)17-13-22(34-15-17)20-14-23(24(26,27)28)29-30(20)19-8-2-3-9-21(19)33-11-5-10-25/h2-4,6-9,12-15H,5,10-11H2,1H3
InChIKeyAKHOCKACIOKEEF-UHFFFAOYSA-N
MW541.02 g/mol
LogP6.70
Rot. Bonds8

About 1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 59633455) has the molecular formula C24H20ClF3N2O3S2 and a molecular weight of 541.02 g/mol. Its IUPAC name is 1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID59633455
Molecular FormulaC24H20ClF3N2O3S2
Molecular Weight541.02 g/mol
Exact Mass540.06
IUPAC Name1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2csc(-c3cc(C(F)(F)F)nn3-c3ccccc3OCCCCl)c2)c1
InChIInChI=1S/C24H20ClF3N2O3S2/c1-35(31,32)18-7-4-6-16(12-18)17-13-22(34-15-17)20-14-23(24(26,27)28)29-30(20)19-8-2-3-9-21(19)33-11-5-10-25/h2-4,6-9,12-15H,5,10-11H2,1H3
InChIKeyAKHOCKACIOKEEF-UHFFFAOYSA-N
XLogP6.70
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.02
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one
CID 59633382
[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate
CID 68655522
1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656338
1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656654
1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656103
3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine
CID 59633327
1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole
CID 59631781
2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine
CID 59632540
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole
CID 174549115
4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine
CID 59632765
1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone
CID 59633434
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole
CID 59631744

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (CID 59633455) is 1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2csc(-c3cc(C(F)(F)F)nn3-c3ccccc3OCCCCl)c2)c1.
What is the InChIKey of 1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is AKHOCKACIOKEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O3S2/c1-35(31,32)18-7-4-6-16(12-18)17-13-22(34-15-17)20-14-23(24(26,27)28)29-30(20)19-8-2-3-9-21(19)33-11-5-10-25/h2-4,6-9,12-15H,5,10-11H2,1H3.
What are the key properties of 1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 541.02 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59633455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).