1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine

C14H14Cl2F3N3O2S — CID 22618476

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine
SMILESCCCS(=O)(=O)c1c(C)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H14Cl2F3N3O2S/c1-3-4-25(23,24)12-7(2)21-22(13(12)20)11-9(15)5-8(6-10(11)16)14(17,18)19/h5-6H,3-4,20H2,1-2H3
InChIKeyFZUWAPBFKSSIJB-UHFFFAOYSA-N
MW416.25 g/mol
LogP4.27
Rot. Bonds4

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine (PubChem CID 22618476) has the molecular formula C14H14Cl2F3N3O2S and a molecular weight of 416.25 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine
PubChem CID22618476
Molecular FormulaC14H14Cl2F3N3O2S
Molecular Weight416.25 g/mol
Exact Mass415.01
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine
SMILESCCCS(=O)(=O)c1c(C)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H14Cl2F3N3O2S/c1-3-4-25(23,24)12-7(2)21-22(13(12)20)11-9(15)5-8(6-10(11)16)14(17,18)19/h5-6H,3-4,20H2,1-2H3
InChIKeyFZUWAPBFKSSIJB-UHFFFAOYSA-N
XLogP4.27
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine (CID 22618476) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine is CCCS(=O)(=O)c1c(C)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine?
The InChIKey is FZUWAPBFKSSIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F3N3O2S/c1-3-4-25(23,24)12-7(2)21-22(13(12)20)11-9(15)5-8(6-10(11)16)14(17,18)19/h5-6H,3-4,20H2,1-2H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine has a molecular weight of 416.25 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine is sourced from PubChem (CID 22618476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).