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

C15H15N9O5 — CID 5304017

IUPAC3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cnccn2)n1
InChIInChI=1S/C15H15N9O5/c1-9-6-12(24(27)28)21-23(9)8-11-20-15(29-22-11)14(26)19-5-4-18-13(25)10-7-16-2-3-17-10/h2-3,6-7H,4-5,8H2,1H3,(H,18,25)(H,19,26)
InChIKeyKQZYPTRNJPANQV-UHFFFAOYSA-N
MW401.34 g/mol
LogP-0.52
Rot. Bonds8

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

3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5304017) has the molecular formula C15H15N9O5 and a molecular weight of 401.34 g/mol. Its IUPAC name is 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5304017
Molecular FormulaC15H15N9O5
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cnccn2)n1
InChIInChI=1S/C15H15N9O5/c1-9-6-12(24(27)28)21-23(9)8-11-20-15(29-22-11)14(26)19-5-4-18-13(25)10-7-16-2-3-17-10/h2-3,6-7H,4-5,8H2,1H3,(H,18,25)(H,19,26)
InChIKeyKQZYPTRNJPANQV-UHFFFAOYSA-N
XLogP-0.52
TPSA183.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 5304017) is 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cnccn2)n1.
What is the InChIKey of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KQZYPTRNJPANQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N9O5/c1-9-6-12(24(27)28)21-23(9)8-11-20-15(29-22-11)14(26)19-5-4-18-13(25)10-7-16-2-3-17-10/h2-3,6-7H,4-5,8H2,1H3,(H,18,25)(H,19,26).
What are the key properties of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 401.34 g/mol, XLogP of -0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5304017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).