2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide

C18H24N8O3 — CID 54579152

IUPAC2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide
SMILESCc1cc(C)n(C(C(=O)NCCn2c([N+](=O)[O-])cnc2C)n2nc(C)cc2C)n1
InChIInChI=1S/C18H24N8O3/c1-11-8-13(3)24(21-11)18(25-14(4)9-12(2)22-25)17(27)19-6-7-23-15(5)20-10-16(23)26(28)29/h8-10,18H,6-7H2,1-5H3,(H,19,27)
InChIKeyKWAPYEGHRDFYHR-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.59
Rot. Bonds7

About 2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide

2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide (PubChem CID 54579152) has the molecular formula C18H24N8O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide
PubChem CID54579152
Molecular FormulaC18H24N8O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide
SMILESCc1cc(C)n(C(C(=O)NCCn2c([N+](=O)[O-])cnc2C)n2nc(C)cc2C)n1
InChIInChI=1S/C18H24N8O3/c1-11-8-13(3)24(21-11)18(25-14(4)9-12(2)22-25)17(27)19-6-7-23-15(5)20-10-16(23)26(28)29/h8-10,18H,6-7H2,1-5H3,(H,19,27)
InChIKeyKWAPYEGHRDFYHR-UHFFFAOYSA-N
XLogP1.59
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.59
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 2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide?
The IUPAC name of 2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide (CID 54579152) is 2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide is Cc1cc(C)n(C(C(=O)NCCn2c([N+](=O)[O-])cnc2C)n2nc(C)cc2C)n1.
What is the InChIKey of 2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide?
The InChIKey is KWAPYEGHRDFYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O3/c1-11-8-13(3)24(21-11)18(25-14(4)9-12(2)22-25)17(27)19-6-7-23-15(5)20-10-16(23)26(28)29/h8-10,18H,6-7H2,1-5H3,(H,19,27).
What are the key properties of 2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide?
2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide has a molecular weight of 400.44 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 54579152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).