(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate

C21H16N4O6S — CID 5058936

IUPAC(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc4ccccc4c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O6S/c1-13-6-7-16(11-18(13)25(27)28)21(26)31-20-12-19(22)24(23-20)32(29,30)17-9-8-14-4-2-3-5-15(14)10-17/h2-12H,22H2,1H3
InChIKeyQLXQZCUSBBSTBZ-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.29
Rot. Bonds5

About (5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate

(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate (PubChem CID 5058936) has the molecular formula C21H16N4O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is (5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate
PubChem CID5058936
Molecular FormulaC21H16N4O6S
Molecular Weight452.45 g/mol
Exact Mass452.08
IUPAC Name(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc4ccccc4c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O6S/c1-13-6-7-16(11-18(13)25(27)28)21(26)31-20-12-19(22)24(23-20)32(29,30)17-9-8-14-4-2-3-5-15(14)10-17/h2-12H,22H2,1H3
InChIKeyQLXQZCUSBBSTBZ-UHFFFAOYSA-N
XLogP3.29
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of (5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate?
The IUPAC name of (5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate (CID 5058936) is (5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate.
What is the SMILES notation for (5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate?
The canonical SMILES for (5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc4ccccc4c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of (5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate?
The InChIKey is QLXQZCUSBBSTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6S/c1-13-6-7-16(11-18(13)25(27)28)21(26)31-20-12-19(22)24(23-20)32(29,30)17-9-8-14-4-2-3-5-15(14)10-17/h2-12H,22H2,1H3.
What are the key properties of (5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate?
(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate has a molecular weight of 452.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 5058936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).