N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide

C13H10N6O4 — CID 166218803

IUPACN-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)c3cn[nH]c3[N+](=O)[O-])c2)no1
InChIInChI=1S/C13H10N6O4/c1-7-15-11(18-23-7)8-3-2-4-9(5-8)16-13(20)10-6-14-17-12(10)19(21)22/h2-6H,1H3,(H,14,17)(H,16,20)
InChIKeyUMYHFJHVAPLDSE-UHFFFAOYSA-N
MW314.26 g/mol
LogP1.93
Rot. Bonds4

About N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide

N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide (PubChem CID 166218803) has the molecular formula C13H10N6O4 and a molecular weight of 314.26 g/mol. Its IUPAC name is N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide
PubChem CID166218803
Molecular FormulaC13H10N6O4
Molecular Weight314.26 g/mol
Exact Mass314.08
IUPAC NameN-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)c3cn[nH]c3[N+](=O)[O-])c2)no1
InChIInChI=1S/C13H10N6O4/c1-7-15-11(18-23-7)8-3-2-4-9(5-8)16-13(20)10-6-14-17-12(10)19(21)22/h2-6H,1H3,(H,14,17)(H,16,20)
InChIKeyUMYHFJHVAPLDSE-UHFFFAOYSA-N
XLogP1.93
TPSA139.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(dimethylamino)-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyridine-3-carboxamide
CID 167949316
N-(3-ethylphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46321576
N-[4-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]phenyl]acetamide
CID 50777698
N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 167836300
N-(3-chlorophenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46321558
1-cyclopropyl-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 46321521
N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carboxamide
CID 53013614
2-(2-methoxyethylamino)-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 119741042
1-(2,4-dimethylphenyl)-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 46361374
4-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120674434
4-(imidazol-1-ylmethyl)-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 86846693
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 50778928

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide (CID 166218803) is N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide is Cc1nc(-c2cccc(NC(=O)c3cn[nH]c3[N+](=O)[O-])c2)no1.
What is the InChIKey of N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide?
The InChIKey is UMYHFJHVAPLDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O4/c1-7-15-11(18-23-7)8-3-2-4-9(5-8)16-13(20)10-6-14-17-12(10)19(21)22/h2-6H,1H3,(H,14,17)(H,16,20).
What are the key properties of N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide?
N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide has a molecular weight of 314.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166218803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).