[5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate

C26H17ClF6N2O2S — CID 3274267

IUPAC[5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate
SMILESCn1nc(-c2ccccc2)c(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Sc1ccccc1Cl
InChIInChI=1S/C26H17ClF6N2O2S/c1-35-23(38-21-10-6-5-9-20(21)27)19(22(34-35)15-7-3-2-4-8-15)14-37-24(36)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h2-13H,14H2,1H3
InChIKeyBZJSSFWFFYHVOG-UHFFFAOYSA-N
MW570.94 g/mol
LogP8.29
Rot. Bonds6

About [5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate

[5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 3274267) has the molecular formula C26H17ClF6N2O2S and a molecular weight of 570.94 g/mol. Its IUPAC name is [5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate
PubChem CID3274267
Molecular FormulaC26H17ClF6N2O2S
Molecular Weight570.94 g/mol
Exact Mass570.06
IUPAC Name[5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate
SMILESCn1nc(-c2ccccc2)c(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Sc1ccccc1Cl
InChIInChI=1S/C26H17ClF6N2O2S/c1-35-23(38-21-10-6-5-9-20(21)27)19(22(34-35)15-7-3-2-4-8-15)14-37-24(36)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h2-13H,14H2,1H3
InChIKeyBZJSSFWFFYHVOG-UHFFFAOYSA-N
XLogP8.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.94
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate (CID 3274267) is [5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate is Cn1nc(-c2ccccc2)c(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Sc1ccccc1Cl.
What is the InChIKey of [5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is BZJSSFWFFYHVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF6N2O2S/c1-35-23(38-21-10-6-5-9-20(21)27)19(22(34-35)15-7-3-2-4-8-15)14-37-24(36)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h2-13H,14H2,1H3.
What are the key properties of [5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
[5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 570.94 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 3274267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).