2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide

C22H18N4O5 — CID 17021831

IUPAC2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide
SMILESCc1cc(=O)oc2cc(NC(=O)c3ccccc3Cn3nc([N+](=O)[O-])cc3C)ccc12
InChIInChI=1S/C22H18N4O5/c1-13-9-21(27)31-19-11-16(7-8-17(13)19)23-22(28)18-6-4-3-5-15(18)12-25-14(2)10-20(24-25)26(29)30/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyVMIBQIPYSBUNNV-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.82
Rot. Bonds5

About 2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide

2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide (PubChem CID 17021831) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide.

Molecular Properties

Compound Name2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide
PubChem CID17021831
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide
SMILESCc1cc(=O)oc2cc(NC(=O)c3ccccc3Cn3nc([N+](=O)[O-])cc3C)ccc12
InChIInChI=1S/C22H18N4O5/c1-13-9-21(27)31-19-11-16(7-8-17(13)19)23-22(28)18-6-4-3-5-15(18)12-25-14(2)10-20(24-25)26(29)30/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyVMIBQIPYSBUNNV-UHFFFAOYSA-N
XLogP3.82
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 4865570
N-(4-methyl-2-oxochromen-7-yl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 18081340
N-(4-methyl-2-oxochromen-7-yl)pyridine-4-carboxamide
CID 18170333
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 4688782
N-(4-methyl-2-oxochromen-7-yl)-3-(2-oxo-1-pyridinyl)propanamide
CID 172659008
N-(4-methyl-2-oxochromen-7-yl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4795541
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
CID 110749119
N-(4-methyl-2-oxochromen-7-yl)furan-2-carboxamide
CID 8840067
N-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4865726
N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579201
5-cyclopropyl-N-(4-methyl-2-oxochromen-7-yl)-1-phenylpyrazole-4-carboxamide
CID 42949093
4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
CID 134155841

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide?
The IUPAC name of 2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide (CID 17021831) is 2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide.
What is the SMILES notation for 2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide?
The canonical SMILES for 2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide is Cc1cc(=O)oc2cc(NC(=O)c3ccccc3Cn3nc([N+](=O)[O-])cc3C)ccc12.
What is the InChIKey of 2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide?
The InChIKey is VMIBQIPYSBUNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-13-9-21(27)31-19-11-16(7-8-17(13)19)23-22(28)18-6-4-3-5-15(18)12-25-14(2)10-20(24-25)26(29)30/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of 2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide?
2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide has a molecular weight of 418.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide is sourced from PubChem (CID 17021831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).