N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide

C21H22N4O4 — CID 47026238

IUPACN-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2ccc(C)cc2)c1C(C)C
InChIInChI=1S/C21H22N4O4/c1-13(2)20-17(12-22-24(20)15-7-5-14(3)6-8-15)21(26)23-18-11-16(25(27)28)9-10-19(18)29-4/h5-13H,1-4H3,(H,23,26)
InChIKeyUEYKAJNEYBFOQQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.47
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide

N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 47026238) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID47026238
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2ccc(C)cc2)c1C(C)C
InChIInChI=1S/C21H22N4O4/c1-13(2)20-17(12-22-24(20)15-7-5-14(3)6-8-15)21(26)23-18-11-16(25(27)28)9-10-19(18)29-4/h5-13H,1-4H3,(H,23,26)
InChIKeyUEYKAJNEYBFOQQ-UHFFFAOYSA-N
XLogP4.47
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-nitrophenyl)-2,5-dimethylbenzamide
CID 92556710
N-(3-acetamido-4-methoxyphenyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 37081472
methyl 2-methoxy-5-[[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]methyl]benzoate
CID 55605737
N-(2-methoxy-5-nitrophenyl)-2-methylfuran-3-carboxamide
CID 844979
N-(2-methoxy-5-nitrophenyl)-6-methylpyridine-3-carboxamide
CID 46511382
N-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55638310
6-chloro-N-(2-methoxy-5-nitrophenyl)pyrazine-2-carboxamide
CID 107260793
2-chloro-N-(2-methoxy-5-nitrophenyl)furan-3-carboxamide
CID 106685355
N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 46253954
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
2,5-dichloro-N-(2-methoxy-5-nitrophenyl)thiophene-3-carboxamide
CID 55374643
2-chloro-N-(2-methoxy-5-nitrophenyl)pyridine-3-carboxamide
CID 4525624

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide (CID 47026238) is N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2ccc(C)cc2)c1C(C)C.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is UEYKAJNEYBFOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13(2)20-17(12-22-24(20)15-7-5-14(3)6-8-15)21(26)23-18-11-16(25(27)28)9-10-19(18)29-4/h5-13H,1-4H3,(H,23,26).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 47026238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).