[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate

C20H16Cl2F3N3O4S — CID 1478830

IUPAC[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate
SMILESCn1nc(C(F)(F)F)c(COC(=O)Nc2ccc(Cl)cc2)c1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2F3N3O4S/c1-28-18(33(30,31)11-12-2-4-13(21)5-3-12)16(17(27-28)20(23,24)25)10-32-19(29)26-15-8-6-14(22)7-9-15/h2-9H,10-11H2,1H3,(H,26,29)
InChIKeyBYGQFXVOGUZLHL-UHFFFAOYSA-N
MW522.33 g/mol
LogP5.47
Rot. Bonds6

About [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate

[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate (PubChem CID 1478830) has the molecular formula C20H16Cl2F3N3O4S and a molecular weight of 522.33 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate
PubChem CID1478830
Molecular FormulaC20H16Cl2F3N3O4S
Molecular Weight522.33 g/mol
Exact Mass521.02
IUPAC Name[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate
SMILESCn1nc(C(F)(F)F)c(COC(=O)Nc2ccc(Cl)cc2)c1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2F3N3O4S/c1-28-18(33(30,31)11-12-2-4-13(21)5-3-12)16(17(27-28)20(23,24)25)10-32-19(29)26-15-8-6-14(22)7-9-15/h2-9H,10-11H2,1H3,(H,26,29)
InChIKeyBYGQFXVOGUZLHL-UHFFFAOYSA-N
XLogP5.47
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.33
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate?
The IUPAC name of [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate (CID 1478830) is [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate?
The canonical SMILES for [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate is Cn1nc(C(F)(F)F)c(COC(=O)Nc2ccc(Cl)cc2)c1S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate?
The InChIKey is BYGQFXVOGUZLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O4S/c1-28-18(33(30,31)11-12-2-4-13(21)5-3-12)16(17(27-28)20(23,24)25)10-32-19(29)26-15-8-6-14(22)7-9-15/h2-9H,10-11H2,1H3,(H,26,29).
What are the key properties of [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate?
[5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate has a molecular weight of 522.33 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 1478830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).