4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine

C12H13ClFN3O2S — CID 82802228

IUPAC4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine
SMILESCn1nc(CS(C)(=O)=O)c(-c2cccc(Cl)c2F)c1N
InChIInChI=1S/C12H13ClFN3O2S/c1-17-12(15)10(9(16-17)6-20(2,18)19)7-4-3-5-8(13)11(7)14/h3-5H,6,15H2,1-2H3
InChIKeyVMODMFRTJNUNTJ-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.01
Rot. Bonds3

About 4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine

4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine (PubChem CID 82802228) has the molecular formula C12H13ClFN3O2S and a molecular weight of 317.77 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine
PubChem CID82802228
Molecular FormulaC12H13ClFN3O2S
Molecular Weight317.77 g/mol
Exact Mass317.04
IUPAC Name4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine
SMILESCn1nc(CS(C)(=O)=O)c(-c2cccc(Cl)c2F)c1N
InChIInChI=1S/C12H13ClFN3O2S/c1-17-12(15)10(9(16-17)6-20(2,18)19)7-4-3-5-8(13)11(7)14/h3-5H,6,15H2,1-2H3
InChIKeyVMODMFRTJNUNTJ-UHFFFAOYSA-N
XLogP2.01
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine (CID 82802228) is 4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine is Cn1nc(CS(C)(=O)=O)c(-c2cccc(Cl)c2F)c1N.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine?
The InChIKey is VMODMFRTJNUNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S/c1-17-12(15)10(9(16-17)6-20(2,18)19)7-4-3-5-8(13)11(7)14/h3-5H,6,15H2,1-2H3.
What are the key properties of 4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine?
4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine has a molecular weight of 317.77 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenyl)-1-methyl-3-(methylsulfonylmethyl)pyrazol-5-amine is sourced from PubChem (CID 82802228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).