3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide

C16H16N6O4 — CID 17082886

IUPAC3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NC(C)c2ccccc2)n1
InChIInChI=1S/C16H16N6O4/c1-10-8-14(22(24)25)19-21(10)9-13-18-16(26-20-13)15(23)17-11(2)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,17,23)
InChIKeyCQJGYIAXOCMXDQ-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.02
Rot. Bonds6

About 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide

3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17082886) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17082886
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Name3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NC(C)c2ccccc2)n1
InChIInChI=1S/C16H16N6O4/c1-10-8-14(22(24)25)19-21(10)9-13-18-16(26-20-13)15(23)17-11(2)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,17,23)
InChIKeyCQJGYIAXOCMXDQ-UHFFFAOYSA-N
XLogP2.02
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.02
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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5297983
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082816
4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
CID 12004778
N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084664
5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 19442599
3-[(4-chloropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082957
N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084687
N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084713
3-(2-anilino-2-oxoethyl)-N-[(1S)-1-phenylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 39335824
N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084685
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 100648201
3-(1H-indol-3-ylmethyl)-N-[(1S)-1-phenylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 42534589

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide (CID 17082886) is 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide is Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NC(C)c2ccccc2)n1.
What is the InChIKey of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is CQJGYIAXOCMXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4/c1-10-8-14(22(24)25)19-21(10)9-13-18-16(26-20-13)15(23)17-11(2)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,17,23).
What are the key properties of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 356.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17082886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).