3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine

C12H12Cl2FN3O2S — CID 83207928

IUPAC3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine
SMILESCS(=O)(=O)CCn1cc(N)c(-c2cc(F)c(Cl)cc2Cl)n1
InChIInChI=1S/C12H12Cl2FN3O2S/c1-21(19,20)3-2-18-6-11(16)12(17-18)7-4-10(15)9(14)5-8(7)13/h4-6H,2-3,16H2,1H3
InChIKeyUNGRQSNBTWPQDI-UHFFFAOYSA-N
MW352.22 g/mol
LogP2.62
Rot. Bonds4

About 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine

3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine (PubChem CID 83207928) has the molecular formula C12H12Cl2FN3O2S and a molecular weight of 352.22 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine.

Molecular Properties

Compound Name3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine
PubChem CID83207928
Molecular FormulaC12H12Cl2FN3O2S
Molecular Weight352.22 g/mol
Exact Mass351.00
IUPAC Name3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine
SMILESCS(=O)(=O)CCn1cc(N)c(-c2cc(F)c(Cl)cc2Cl)n1
InChIInChI=1S/C12H12Cl2FN3O2S/c1-21(19,20)3-2-18-6-11(16)12(17-18)7-4-10(15)9(14)5-8(7)13/h4-6H,2-3,16H2,1H3
InChIKeyUNGRQSNBTWPQDI-UHFFFAOYSA-N
XLogP2.62
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine?
The IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine (CID 83207928) is 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine.
What is the SMILES notation for 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine?
The canonical SMILES for 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine is CS(=O)(=O)CCn1cc(N)c(-c2cc(F)c(Cl)cc2Cl)n1.
What is the InChIKey of 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine?
The InChIKey is UNGRQSNBTWPQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN3O2S/c1-21(19,20)3-2-18-6-11(16)12(17-18)7-4-10(15)9(14)5-8(7)13/h4-6H,2-3,16H2,1H3.
What are the key properties of 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine?
3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine has a molecular weight of 352.22 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine is sourced from PubChem (CID 83207928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).