1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine

C21H25N3O4S — CID 1258718

IUPAC1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine
SMILESCOc1ccc(-c2cn(S(=O)(=O)c3ccc(OC)c(C(C)(C)C)c3)nc2N)cc1
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)18-12-16(10-11-19(18)28-5)29(25,26)24-13-17(20(22)23-24)14-6-8-15(27-4)9-7-14/h6-13H,1-5H3,(H2,22,23)
InChIKeyVVJMGIAMZWTHJD-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.68
Rot. Bonds5

About 1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine

1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine (PubChem CID 1258718) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine
PubChem CID1258718
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine
SMILESCOc1ccc(-c2cn(S(=O)(=O)c3ccc(OC)c(C(C)(C)C)c3)nc2N)cc1
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)18-12-16(10-11-19(18)28-5)29(25,26)24-13-17(20(22)23-24)14-6-8-15(27-4)9-7-14/h6-13H,1-5H3,(H2,22,23)
InChIKeyVVJMGIAMZWTHJD-UHFFFAOYSA-N
XLogP3.68
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine?
The IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine (CID 1258718) is 1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine?
The canonical SMILES for 1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine is COc1ccc(-c2cn(S(=O)(=O)c3ccc(OC)c(C(C)(C)C)c3)nc2N)cc1.
What is the InChIKey of 1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine?
The InChIKey is VVJMGIAMZWTHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-21(2,3)18-12-16(10-11-19(18)28-5)29(25,26)24-13-17(20(22)23-24)14-6-8-15(27-4)9-7-14/h6-13H,1-5H3,(H2,22,23).
What are the key properties of 1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine?
1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine has a molecular weight of 415.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-4-(4-methoxyphenyl)pyrazol-3-amine is sourced from PubChem (CID 1258718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).