N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide

C16H16N6O3 — CID 39030664

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O3/c1-11-16(12(2)21(19-11)13-6-4-3-5-7-13)18-15(23)9-20-8-14(17-10-20)22(24)25/h3-8,10H,9H2,1-2H3,(H,18,23)
InChIKeyCHQOCGABZNBOAA-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.23
Rot. Bonds5

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide (PubChem CID 39030664) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide
PubChem CID39030664
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O3/c1-11-16(12(2)21(19-11)13-6-4-3-5-7-13)18-15(23)9-20-8-14(17-10-20)22(24)25/h3-8,10H,9H2,1-2H3,(H,18,23)
InChIKeyCHQOCGABZNBOAA-UHFFFAOYSA-N
XLogP2.23
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-acetamidophenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 862879
2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide
CID 24650223
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 24669626
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(2-methyl-3-nitrophenoxy)acetamide
CID 55867965
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 33356859
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(2-phenylindol-1-yl)acetamide
CID 16575307
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(N-methylanilino)acetamide
CID 8002339
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-phenylanilino)acetamide
CID 39912340
N-[2-(4-methylphenoxy)phenyl]-2-(4-nitroimidazol-1-yl)acetamide
CID 24650230
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(2-methoxy-5-nitroanilino)acetamide
CID 33174022
2-(4-nitroimidazol-1-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24669609

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide (CID 39030664) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide?
The InChIKey is CHQOCGABZNBOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-11-16(12(2)21(19-11)13-6-4-3-5-7-13)18-15(23)9-20-8-14(17-10-20)22(24)25/h3-8,10H,9H2,1-2H3,(H,18,23).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide has a molecular weight of 340.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 39030664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).