3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine

C17H16N4O6S — CID 46257909

IUPAC3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
SMILESCOc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1OC
InChIInChI=1S/C17H16N4O6S/c1-26-15-8-3-11(9-16(15)27-2)14-10-17(18)20(19-14)28(24,25)13-6-4-12(5-7-13)21(22)23/h3-10H,18H2,1-2H3
InChIKeyLTWVPWVHMZORKD-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.29
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine

3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine (PubChem CID 46257909) has the molecular formula C17H16N4O6S and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
PubChem CID46257909
Molecular FormulaC17H16N4O6S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
SMILESCOc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1OC
InChIInChI=1S/C17H16N4O6S/c1-26-15-8-3-11(9-16(15)27-2)14-10-17(18)20(19-14)28(24,25)13-6-4-12(5-7-13)21(22)23/h3-10H,18H2,1-2H3
InChIKeyLTWVPWVHMZORKD-UHFFFAOYSA-N
XLogP2.29
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
CID 46257924
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazol-5-amine
CID 20867089
1-(benzenesulfonyl)-3-(3-methoxyphenyl)pyrazol-5-amine
CID 126458326
1-(benzenesulfonyl)-3-(4-methoxyphenyl)pyrazol-5-amine
CID 20873615
1-(4-methoxyphenyl)sulfonyl-3-phenylpyrazol-5-amine
CID 20873558
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4124103
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4164187
3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazol-5-amine
CID 12531782
3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19586572
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 25472225
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
1-(4-cyclohexylphenyl)sulfonyl-3-(2-methoxyphenyl)pyrazol-5-amine
CID 20873580

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine (CID 46257909) is 3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine is COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine?
The InChIKey is LTWVPWVHMZORKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6S/c1-26-15-8-3-11(9-16(15)27-2)14-10-17(18)20(19-14)28(24,25)13-6-4-12(5-7-13)21(22)23/h3-10H,18H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine?
3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine has a molecular weight of 404.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine is sourced from PubChem (CID 46257909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).