1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole

C20H14ClF7N2O2S — CID 2804839

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H14ClF7N2O2S/c1-10-15(9-16-17(21)4-3-5-18(16)22)11(2)30(29-10)33(31,32)14-7-12(19(23,24)25)6-13(8-14)20(26,27)28/h3-8H,9H2,1-2H3
InChIKeyPMTPHHAQPBZYOX-UHFFFAOYSA-N
MW514.85 g/mol
LogP6.16
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole

1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 2804839) has the molecular formula C20H14ClF7N2O2S and a molecular weight of 514.85 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole
PubChem CID2804839
Molecular FormulaC20H14ClF7N2O2S
Molecular Weight514.85 g/mol
Exact Mass514.04
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H14ClF7N2O2S/c1-10-15(9-16-17(21)4-3-5-18(16)22)11(2)30(29-10)33(31,32)14-7-12(19(23,24)25)6-13(8-14)20(26,27)28/h3-8H,9H2,1-2H3
InChIKeyPMTPHHAQPBZYOX-UHFFFAOYSA-N
XLogP6.16
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.85
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole (CID 2804839) is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole is Cc1nn(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is PMTPHHAQPBZYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF7N2O2S/c1-10-15(9-16-17(21)4-3-5-18(16)22)11(2)30(29-10)33(31,32)14-7-12(19(23,24)25)6-13(8-14)20(26,27)28/h3-8H,9H2,1-2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole?
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 514.85 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 2804839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).