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

C13H19N7O4 — CID 5303471

IUPACN-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCN(CC)CCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C13H19N7O4/c1-3-18(4-2)8-6-14-12(21)13-15-10(17-24-13)9-19-7-5-11(16-19)20(22)23/h5,7H,3-4,6,8-9H2,1-2H3,(H,14,21)
InChIKeyPVRMQSRPXDVYHO-UHFFFAOYSA-N
MW337.34 g/mol
LogP0.29
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5303471) has the molecular formula C13H19N7O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5303471
Molecular FormulaC13H19N7O4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC NameN-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCN(CC)CCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C13H19N7O4/c1-3-18(4-2)8-6-14-12(21)13-15-10(17-24-13)9-19-7-5-11(16-19)20(22)23/h5,7H,3-4,6,8-9H2,1-2H3,(H,14,21)
InChIKeyPVRMQSRPXDVYHO-UHFFFAOYSA-N
XLogP0.29
TPSA132.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.29
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5303471) is N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is CCN(CC)CCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is PVRMQSRPXDVYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O4/c1-3-18(4-2)8-6-14-12(21)13-15-10(17-24-13)9-19-7-5-11(16-19)20(22)23/h5,7H,3-4,6,8-9H2,1-2H3,(H,14,21).
What are the key properties of N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 0.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5303471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).