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

C15H14ClN9O5 — CID 17084819

IUPAC3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cnccn2)n1
InChIInChI=1S/C15H14ClN9O5/c1-8-11(16)12(25(28)29)22-24(8)7-10-21-15(30-23-10)14(27)20-5-4-19-13(26)9-6-17-2-3-18-9/h2-3,6H,4-5,7H2,1H3,(H,19,26)(H,20,27)
InChIKeyRJJAXCVOPPJDHM-UHFFFAOYSA-N
MW435.79 g/mol
LogP0.13
Rot. Bonds8

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

3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084819) has the molecular formula C15H14ClN9O5 and a molecular weight of 435.79 g/mol. Its IUPAC name is 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084819
Molecular FormulaC15H14ClN9O5
Molecular Weight435.79 g/mol
Exact Mass435.08
IUPAC Name3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cnccn2)n1
InChIInChI=1S/C15H14ClN9O5/c1-8-11(16)12(25(28)29)22-24(8)7-10-21-15(30-23-10)14(27)20-5-4-19-13(26)9-6-17-2-3-18-9/h2-3,6H,4-5,7H2,1H3,(H,19,26)(H,20,27)
InChIKeyRJJAXCVOPPJDHM-UHFFFAOYSA-N
XLogP0.13
TPSA183.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.79
LogP ≤ 50.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084819) is 3-[(4-chloro-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-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c(Cl)c([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cnccn2)n1.
What is the InChIKey of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RJJAXCVOPPJDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN9O5/c1-8-11(16)12(25(28)29)22-24(8)7-10-21-15(30-23-10)14(27)20-5-4-19-13(26)9-6-17-2-3-18-9/h2-3,6H,4-5,7H2,1H3,(H,19,26)(H,20,27).
What are the key properties of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 435.79 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).