5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

C20H19N7O4 — CID 19442653

IUPAC5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2noc(C)c2Cn2ccc([N+](=O)[O-])n2)n1
InChIInChI=1S/C20H19N7O4/c1-13-5-3-4-6-15(13)11-25-9-7-17(22-25)21-20(28)19-16(14(2)31-24-19)12-26-10-8-18(23-26)27(29)30/h3-10H,11-12H2,1-2H3,(H,21,22,28)
InChIKeyLZTGULPPUZKUSS-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.94
Rot. Bonds7

About 5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442653) has the molecular formula C20H19N7O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19442653
Molecular FormulaC20H19N7O4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2noc(C)c2Cn2ccc([N+](=O)[O-])n2)n1
InChIInChI=1S/C20H19N7O4/c1-13-5-3-4-6-15(13)11-25-9-7-17(22-25)21-20(28)19-16(14(2)31-24-19)12-26-10-8-18(23-26)27(29)30/h3-10H,11-12H2,1-2H3,(H,21,22,28)
InChIKeyLZTGULPPUZKUSS-UHFFFAOYSA-N
XLogP2.94
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.94
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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Related Compounds

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442683
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442744
4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19445260
1-[(2-methylphenyl)methyl]-3-nitropyrazole
CID 2979126
5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442712
N-(4-bromo-2-fluorophenyl)-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442672
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442760
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442745
methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19442677
methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19442691
2,5-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]furan-3-carboxamide
CID 35274045
(4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone
CID 19442643

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (CID 19442653) is 5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1ccccc1Cn1ccc(NC(=O)c2noc(C)c2Cn2ccc([N+](=O)[O-])n2)n1.
What is the InChIKey of 5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is LZTGULPPUZKUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4/c1-13-5-3-4-6-15(13)11-25-9-7-17(22-25)21-20(28)19-16(14(2)31-24-19)12-26-10-8-18(23-26)27(29)30/h3-10H,11-12H2,1-2H3,(H,21,22,28).
What are the key properties of 5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).