4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

C18H15BrN4O3 — CID 112845068

IUPAC4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Br)cc2C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H15BrN4O3/c1-11-9-13(19)3-8-16(11)18(24)20-17-10-12(2)21-22(17)14-4-6-15(7-5-14)23(25)26/h3-10H,1-2H3,(H,20,24)
InChIKeyNUAGXIKQZWNYSY-UHFFFAOYSA-N
MW415.25 g/mol
LogP4.41
Rot. Bonds4

About 4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (PubChem CID 112845068) has the molecular formula C18H15BrN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
PubChem CID112845068
Molecular FormulaC18H15BrN4O3
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Br)cc2C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H15BrN4O3/c1-11-9-13(19)3-8-16(11)18(24)20-17-10-12(2)21-22(17)14-4-6-15(7-5-14)23(25)26/h3-10H,1-2H3,(H,20,24)
InChIKeyNUAGXIKQZWNYSY-UHFFFAOYSA-N
XLogP4.41
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]quinoline-4-carboxamide
CID 55507906
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507983
2-ethoxy-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520199
5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55519998
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 55520418
5-bromo-2-chloro-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]benzamide
CID 43018546
6-(3,5-dimethylpyrazol-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 55668204
ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
CID 55633271

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (CID 112845068) is 4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(Br)cc2C)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The InChIKey is NUAGXIKQZWNYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3/c1-11-9-13(19)3-8-16(11)18(24)20-17-10-12(2)21-22(17)14-4-6-15(7-5-14)23(25)26/h3-10H,1-2H3,(H,20,24).
What are the key properties of 4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide has a molecular weight of 415.25 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 112845068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).