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

C10H12N6O4 — CID 5297002

IUPAC3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C10H12N6O4/c1-6(2)12-9(17)10-13-8(14-20-10)5-15-4-7(3-11-15)16(18)19/h3-4,6H,5H2,1-2H3,(H,12,17)
InChIKeyXTHHDRMGYWJPRI-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.36
Rot. Bonds5

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

3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5297002) has the molecular formula C10H12N6O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID5297002
Molecular FormulaC10H12N6O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C10H12N6O4/c1-6(2)12-9(17)10-13-8(14-20-10)5-15-4-7(3-11-15)16(18)19/h3-4,6H,5H2,1-2H3,(H,12,17)
InChIKeyXTHHDRMGYWJPRI-UHFFFAOYSA-N
XLogP0.36
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.36
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

N-cyclopropyl-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5297979
N-cyclopropyl-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5298143
N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5297076
N-[3-(1H-imidazol-1-yl)propyl]-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5296996
N-(2-aminoethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 8027143
N-(2-aminoethyl)-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 8027145
N-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 53606012
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-pyrazol-1-ylethanamine
CID 53618403
N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2,2-difluoroethyl)pyrazol-4-amine
CID 97832508
N-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1-propylpyrazol-4-amine
CID 97832516
N-((3-(1-ethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl)methyl)acetamide
CID 121195122
(2S)-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-pyrazol-1-ylpropanamide
CID 126445931

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (CID 5297002) is 3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is CC(C)NC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1.
What is the InChIKey of 3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XTHHDRMGYWJPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4/c1-6(2)12-9(17)10-13-8(14-20-10)5-15-4-7(3-11-15)16(18)19/h3-4,6H,5H2,1-2H3,(H,12,17).
What are the key properties of 3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 280.24 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitropyrazol-1-yl)methyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5297002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).