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

C26H17ClF6N2O4S — CID 3680781

IUPAC[5-(4-chlorophenyl)sulfonyl-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)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H17ClF6N2O4S/c1-35-23(40(37,38)20-9-7-19(27)8-10-20)21(22(34-35)15-5-3-2-4-6-15)14-39-24(36)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h2-13H,14H2,1H3
InChIKeyPJTCVOUJJHKTJC-UHFFFAOYSA-N
MW602.94 g/mol
LogP6.97
Rot. Bonds6

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

[5-(4-chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 3680781) has the molecular formula C26H17ClF6N2O4S and a molecular weight of 602.94 g/mol. Its IUPAC name is [5-(4-chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate
PubChem CID3680781
Molecular FormulaC26H17ClF6N2O4S
Molecular Weight602.94 g/mol
Exact Mass602.05
IUPAC Name[5-(4-chlorophenyl)sulfonyl-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)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H17ClF6N2O4S/c1-35-23(40(37,38)20-9-7-19(27)8-10-20)21(22(34-35)15-5-3-2-4-6-15)14-39-24(36)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h2-13H,14H2,1H3
InChIKeyPJTCVOUJJHKTJC-UHFFFAOYSA-N
XLogP6.97
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.94
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [5-(4-chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate (CID 3680781) is [5-(4-chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [5-(4-chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [5-(4-chlorophenyl)sulfonyl-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)c1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is PJTCVOUJJHKTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF6N2O4S/c1-35-23(40(37,38)20-9-7-19(27)8-10-20)21(22(34-35)15-5-3-2-4-6-15)14-39-24(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-(4-chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
[5-(4-chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 602.94 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 3680781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).