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

C14H14N10O7 — CID 5311718

IUPACN-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C14H14N10O7/c25-12(8-22-6-9(5-17-22)23(27)28)15-2-3-16-13(26)14-18-10(20-31-14)7-21-4-1-11(19-21)24(29)30/h1,4-6H,2-3,7-8H2,(H,15,25)(H,16,26)
InChIKeyRLSREWJDINUTTF-UHFFFAOYSA-N
MW434.33 g/mol
LogP-1.13
Rot. Bonds10

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

N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5311718) has the molecular formula C14H14N10O7 and a molecular weight of 434.33 g/mol. Its IUPAC name is N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5311718
Molecular FormulaC14H14N10O7
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC NameN-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIInChI=1S/C14H14N10O7/c25-12(8-22-6-9(5-17-22)23(27)28)15-2-3-16-13(26)14-18-10(20-31-14)7-21-4-1-11(19-21)24(29)30/h1,4-6H,2-3,7-8H2,(H,15,25)(H,16,26)
InChIKeyRLSREWJDINUTTF-UHFFFAOYSA-N
XLogP-1.13
TPSA219.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5311718) is N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(Cn1cc([N+](=O)[O-])cn1)NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1.
What is the InChIKey of N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RLSREWJDINUTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N10O7/c25-12(8-22-6-9(5-17-22)23(27)28)15-2-3-16-13(26)14-18-10(20-31-14)7-21-4-1-11(19-21)24(29)30/h1,4-6H,2-3,7-8H2,(H,15,25)(H,16,26).
What are the key properties of N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 434.33 g/mol, XLogP of -1.13, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5311718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).