2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate

C22H19N5O4 — CID 122198674

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H19N5O4/c1-16-23-15-21(27(29)30)25(16)12-13-31-22(28)19-14-20(17-8-4-2-5-9-17)26(24-19)18-10-6-3-7-11-18/h2-11,14-15H,12-13H2,1H3
InChIKeyQXPCAMPIAMBDMS-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.81
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate (PubChem CID 122198674) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate
PubChem CID122198674
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H19N5O4/c1-16-23-15-21(27(29)30)25(16)12-13-31-22(28)19-14-20(17-8-4-2-5-9-17)26(24-19)18-10-6-3-7-11-18/h2-11,14-15H,12-13H2,1H3
InChIKeyQXPCAMPIAMBDMS-UHFFFAOYSA-N
XLogP3.81
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

CID 122198662
CID 122198662
CID 122198667
CID 122198667
CID 122198676
CID 122198676
CID 5223324
CID 5223324
CID 118708352
CID 118708352
CID 127039935
CID 127039935
CID 164616793
CID 164616793
CID 122198659
CID 122198659
CID 122198664
CID 122198664
CID 122198669
CID 122198669
CID 122198677
CID 122198677
CID 122198680
CID 122198680

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate (CID 122198674) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate?
The InChIKey is QXPCAMPIAMBDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-16-23-15-21(27(29)30)25(16)12-13-31-22(28)19-14-20(17-8-4-2-5-9-17)26(24-19)18-10-6-3-7-11-18/h2-11,14-15H,12-13H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1,5-diphenylpyrazole-3-carboxylate is sourced from PubChem (CID 122198674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).