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

C23H19N7O4 — CID 19442429

IUPAC5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cnn(Cc3cccc4ccccc34)c2)c1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C23H19N7O4/c1-15-21(14-29-13-19(10-25-29)30(32)33)22(27-34-15)23(31)26-18-9-24-28(12-18)11-17-7-4-6-16-5-2-3-8-20(16)17/h2-10,12-13H,11,14H2,1H3,(H,26,31)
InChIKeyLIGIBGBHNKAKNX-UHFFFAOYSA-N
MW457.45 g/mol
LogP3.79
Rot. Bonds7

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

5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442429) has the molecular formula C23H19N7O4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19442429
Molecular FormulaC23H19N7O4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cnn(Cc3cccc4ccccc34)c2)c1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C23H19N7O4/c1-15-21(14-29-13-19(10-25-29)30(32)33)22(27-34-15)23(31)26-18-9-24-28(12-18)11-17-7-4-6-16-5-2-3-8-20(16)17/h2-10,12-13H,11,14H2,1H3,(H,26,31)
InChIKeyLIGIBGBHNKAKNX-UHFFFAOYSA-N
XLogP3.79
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.79
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

4-[(2,6-dimethylphenoxy)methyl]-5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 19486114
N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515965
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442400
5-methyl-4-[(3-methylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 19488283
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442422
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442457
N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19588620
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19589970
4-chloro-1-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19263639
2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19521281
4-bromo-1-ethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19267344
2-(3-methyl-5-nitropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19530524

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (CID 19442429) is 5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2cnn(Cc3cccc4ccccc34)c2)c1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is LIGIBGBHNKAKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O4/c1-15-21(14-29-13-19(10-25-29)30(32)33)22(27-34-15)23(31)26-18-9-24-28(12-18)11-17-7-4-6-16-5-2-3-8-20(16)17/h2-10,12-13H,11,14H2,1H3,(H,26,31).
What are the key properties of 5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 3.79, 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-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).