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

C21H19Cl2N7O4 — CID 19442615

IUPACN-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)c1Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C21H19Cl2N7O4/c1-11-6-18(25-28(11)9-14-4-5-15(22)8-17(14)23)24-21(31)20-16(13(3)34-27-20)10-29-12(2)7-19(26-29)30(32)33/h4-8H,9-10H2,1-3H3,(H,24,25,31)
InChIKeyKTXHSIIOTWGDQA-UHFFFAOYSA-N
MW504.33 g/mol
LogP4.56
Rot. Bonds7

About 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

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 (PubChem CID 19442615) has the molecular formula C21H19Cl2N7O4 and a molecular weight of 504.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19442615
Molecular FormulaC21H19Cl2N7O4
Molecular Weight504.33 g/mol
Exact Mass503.09
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)c1Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C21H19Cl2N7O4/c1-11-6-18(25-28(11)9-14-4-5-15(22)8-17(14)23)24-21(31)20-16(13(3)34-27-20)10-29-12(2)7-19(26-29)30(32)33/h4-8H,9-10H2,1-3H3,(H,24,25,31)
InChIKeyKTXHSIIOTWGDQA-UHFFFAOYSA-N
XLogP4.56
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.33
LogP ≤ 54.56
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-[(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-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442527
N-(2,6-dimethylphenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442512
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-(2,4-difluorophenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442505
N-(2,4-dimethylphenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442466
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
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19337178
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337383
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521381
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 19337125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1onc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)c1Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 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?
The InChIKey is KTXHSIIOTWGDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N7O4/c1-11-6-18(25-28(11)9-14-4-5-15(22)8-17(14)23)24-21(31)20-16(13(3)34-27-20)10-29-12(2)7-19(26-29)30(32)33/h4-8H,9-10H2,1-3H3,(H,24,25,31).
What are the key properties of 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?
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 has a molecular weight of 504.33 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19442615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).