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

C12H14N6O5 — CID 5296680

IUPAC3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C12H14N6O5/c19-11(13-5-9-2-1-3-22-9)12-15-10(16-23-12)7-17-6-8(4-14-17)18(20)21/h4,6,9H,1-3,5,7H2,(H,13,19)
InChIKeyNHHXLXNEQRACGW-UHFFFAOYSA-N
MW322.28 g/mol
LogP0.13
Rot. Bonds6

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

3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5296680) has the molecular formula C12H14N6O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5296680
Molecular FormulaC12H14N6O5
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C12H14N6O5/c19-11(13-5-9-2-1-3-22-9)12-15-10(16-23-12)7-17-6-8(4-14-17)18(20)21/h4,6,9H,1-3,5,7H2,(H,13,19)
InChIKeyNHHXLXNEQRACGW-UHFFFAOYSA-N
XLogP0.13
TPSA138.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.13
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

N-cyclopropyl-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5297979
3-[(3-nitro-1H-pyrazol-1-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5298141
3-[(4-nitro-1H-pyrazol-1-yl)methyl]-N-[(oxolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 1512437
3-[(4-nitropyrazol-1-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 1512438
N-ethyl-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5296980
N-(cyclohexylmethyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5296993
3-[(4-nitro-1H-pyrazol-1-yl)methyl]-N-(propan-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 5297002
N-[2-(dimethylamino)ethyl]-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5302270
N-(3-morpholin-4-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5303250
2-(4-Nitropyrazol-1-YL)-N-[2-({3-[(3-nitropyrazol-1-YL)methyl]-1,2,4-oxadiazol-5-YL}formamido)ethyl]acetamide
CID 5311718
N-cycloheptyl-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 16764631
3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082791

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 5296680) is 3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCC1CCCO1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1.
What is the InChIKey of 3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is NHHXLXNEQRACGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O5/c19-11(13-5-9-2-1-3-22-9)12-15-10(16-23-12)7-17-6-8(4-14-17)18(20)21/h4,6,9H,1-3,5,7H2,(H,13,19).
What are the key properties of 3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 322.28 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5296680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).