1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine

C17H17N3O4S — CID 16654627

IUPAC1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine
SMILESCOc1ccc(-c2cc(N)n(S(=O)(=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C17H17N3O4S/c1-23-15-9-8-12(10-16(15)24-2)14-11-17(18)20(19-14)25(21,22)13-6-4-3-5-7-13/h3-11H,18H2,1-2H3
InChIKeyKHQXDAAVERBRPC-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.39
Rot. Bonds5

About 1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine

1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine (PubChem CID 16654627) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine
PubChem CID16654627
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine
SMILESCOc1ccc(-c2cc(N)n(S(=O)(=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C17H17N3O4S/c1-23-15-9-8-12(10-16(15)24-2)14-11-17(18)20(19-14)25(21,22)13-6-4-3-5-7-13/h3-11H,18H2,1-2H3
InChIKeyKHQXDAAVERBRPC-UHFFFAOYSA-N
XLogP2.39
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine?
The IUPAC name of 1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine (CID 16654627) is 1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine is COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccccc3)n2)cc1OC.
What is the InChIKey of 1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine?
The InChIKey is KHQXDAAVERBRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-23-15-9-8-12(10-16(15)24-2)14-11-17(18)20(19-14)25(21,22)13-6-4-3-5-7-13/h3-11H,18H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine?
1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine has a molecular weight of 359.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)pyrazol-5-amine is sourced from PubChem (CID 16654627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).