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

C7H6N6O4 — CID 5297060

IUPAC3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C7H6N6O4/c8-6(14)7-10-5(11-17-7)3-12-2-4(1-9-12)13(15)16/h1-2H,3H2,(H2,8,14)
InChIKeyAJWRGOPDOFXLNV-UHFFFAOYSA-N
MW238.16 g/mol
LogP-0.68
Rot. Bonds4

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

3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5297060) has the molecular formula C7H6N6O4 and a molecular weight of 238.16 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5297060
Molecular FormulaC7H6N6O4
Molecular Weight238.16 g/mol
Exact Mass238.05
IUPAC Name3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C7H6N6O4/c8-6(14)7-10-5(11-17-7)3-12-2-4(1-9-12)13(15)16/h1-2H,3H2,(H2,8,14)
InChIKeyAJWRGOPDOFXLNV-UHFFFAOYSA-N
XLogP-0.68
TPSA142.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 5-0.68
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-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5297979
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-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1-propylpyrazol-4-amine
CID 97832516
1-{[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazol-4-amine hydrochloride
CID 54595552
1-{[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazol-4-amine
CID 54595553
1-[[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 79952858
1-[[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 82007540
1-[[3-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 103146108
1-[[3-[2-(2,2-Difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 103146401
ethyl 3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 4912871
N-methyl-3-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 118678357

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5297060) is 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1.
What is the InChIKey of 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is AJWRGOPDOFXLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6O4/c8-6(14)7-10-5(11-17-7)3-12-2-4(1-9-12)13(15)16/h1-2H,3H2,(H2,8,14).
What are the key properties of 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 238.16 g/mol, XLogP of -0.68, 4 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]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5297060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).