5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide

C22H22N6O4 — CID 19442599

IUPAC5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NC(C)c2cccc(-n3cccc3)c2)c1Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C22H22N6O4/c1-14-11-20(28(30)31)24-27(14)13-19-16(3)32-25-21(19)22(29)23-15(2)17-7-6-8-18(12-17)26-9-4-5-10-26/h4-12,15H,13H2,1-3H3,(H,23,29)
InChIKeyDRCLSWWLHCUBIB-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.73
Rot. Bonds7

About 5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide

5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442599) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
PubChem CID19442599
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NC(C)c2cccc(-n3cccc3)c2)c1Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C22H22N6O4/c1-14-11-20(28(30)31)24-27(14)13-19-16(3)32-25-21(19)22(29)23-15(2)17-7-6-8-18(12-17)26-9-4-5-10-26/h4-12,15H,13H2,1-3H3,(H,23,29)
InChIKeyDRCLSWWLHCUBIB-UHFFFAOYSA-N
XLogP3.73
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(2,6-dimethylphenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442512
4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 19445132
N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442527
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082886
N-(2,4-dimethylphenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442466
N-(2,4-difluorophenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442505
N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442632
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442615
4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 19496745
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442633
2-(4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19516039
4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
CID 12004778

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide (CID 19442599) is 5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)NC(C)c2cccc(-n3cccc3)c2)c1Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is DRCLSWWLHCUBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-14-11-20(28(30)31)24-27(14)13-19-16(3)32-25-21(19)22(29)23-15(2)17-7-6-8-18(12-17)26-9-4-5-10-26/h4-12,15H,13H2,1-3H3,(H,23,29).
What are the key properties of 5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide?
5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).