1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine

C13H11Cl2F3N4O3S — CID 90774657

IUPAC1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine
SMILESNc1cc(CN=O)nn1S(=O)CCc1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C13H11Cl2F3N4O3S/c14-10-4-8(25-13(16,17)18)5-11(15)9(10)1-2-26(24)22-12(19)3-7(21-22)6-20-23/h3-5H,1-2,6,19H2
InChIKeyBORGTRXNYDIVQC-UHFFFAOYSA-N
MW431.22 g/mol
LogP3.69
Rot. Bonds7

About 1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine

1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine (PubChem CID 90774657) has the molecular formula C13H11Cl2F3N4O3S and a molecular weight of 431.22 g/mol. Its IUPAC name is 1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine
PubChem CID90774657
Molecular FormulaC13H11Cl2F3N4O3S
Molecular Weight431.22 g/mol
Exact Mass429.99
IUPAC Name1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine
SMILESNc1cc(CN=O)nn1S(=O)CCc1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C13H11Cl2F3N4O3S/c14-10-4-8(25-13(16,17)18)5-11(15)9(10)1-2-26(24)22-12(19)3-7(21-22)6-20-23/h3-5H,1-2,6,19H2
InChIKeyBORGTRXNYDIVQC-UHFFFAOYSA-N
XLogP3.69
TPSA99.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine?
The IUPAC name of 1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine (CID 90774657) is 1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine.
What is the SMILES notation for 1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine?
The canonical SMILES for 1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine is Nc1cc(CN=O)nn1S(=O)CCc1c(Cl)cc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine?
The InChIKey is BORGTRXNYDIVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F3N4O3S/c14-10-4-8(25-13(16,17)18)5-11(15)9(10)1-2-26(24)22-12(19)3-7(21-22)6-20-23/h3-5H,1-2,6,19H2.
What are the key properties of 1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine?
1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine has a molecular weight of 431.22 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]ethylsulfinyl]-3-(nitrosomethyl)pyrazol-5-amine is sourced from PubChem (CID 90774657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).