4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one

C28H28N4O6S — CID 58308262

IUPAC4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one
SMILESCOc1ccc(C(=O)c2cn(Cc3ccc4ccccc4c3)n(C)c2=O)c([N+](=O)[O-])c1N=S1(=O)CCCCC1
InChIInChI=1S/C28H28N4O6S/c1-30-28(34)23(18-31(30)17-19-10-11-20-8-4-5-9-21(20)16-19)27(33)22-12-13-24(38-2)25(26(22)32(35)36)29-39(37)14-6-3-7-15-39/h4-5,8-13,16,18H,3,6-7,14-15,17H2,1-2H3
InChIKeyJZJMHYJDAFALNY-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.82
Rot. Bonds7

About 4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one

4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one (PubChem CID 58308262) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one
PubChem CID58308262
Molecular FormulaC28H28N4O6S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC Name4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one
SMILESCOc1ccc(C(=O)c2cn(Cc3ccc4ccccc4c3)n(C)c2=O)c([N+](=O)[O-])c1N=S1(=O)CCCCC1
InChIInChI=1S/C28H28N4O6S/c1-30-28(34)23(18-31(30)17-19-10-11-20-8-4-5-9-21(20)16-19)27(33)22-12-13-24(38-2)25(26(22)32(35)36)29-39(37)14-6-3-7-15-39/h4-5,8-13,16,18H,3,6-7,14-15,17H2,1-2H3
InChIKeyJZJMHYJDAFALNY-UHFFFAOYSA-N
XLogP4.82
TPSA125.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.82
H-Bond Donors ≤ 50
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 4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one?
The IUPAC name of 4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one (CID 58308262) is 4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one.
What is the SMILES notation for 4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one?
The canonical SMILES for 4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one is COc1ccc(C(=O)c2cn(Cc3ccc4ccccc4c3)n(C)c2=O)c([N+](=O)[O-])c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one?
The InChIKey is JZJMHYJDAFALNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6S/c1-30-28(34)23(18-31(30)17-19-10-11-20-8-4-5-9-21(20)16-19)27(33)22-12-13-24(38-2)25(26(22)32(35)36)29-39(37)14-6-3-7-15-39/h4-5,8-13,16,18H,3,6-7,14-15,17H2,1-2H3.
What are the key properties of 4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one?
4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one has a molecular weight of 548.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one is sourced from PubChem (CID 58308262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).