N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide

C21H21BrN4O4 — CID 19451944

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2cccc(COc3ccc([N+](=O)[O-])cc3)c2)n1
InChIInChI=1S/C21H21BrN4O4/c1-3-25-12-19(22)20(23-25)13-24(2)21(27)16-6-4-5-15(11-16)14-30-18-9-7-17(8-10-18)26(28)29/h4-12H,3,13-14H2,1-2H3
InChIKeyPXTKALVGVDOURT-UHFFFAOYSA-N
MW473.33 g/mol
LogP4.42
Rot. Bonds8

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide (PubChem CID 19451944) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide
PubChem CID19451944
Molecular FormulaC21H21BrN4O4
Molecular Weight473.33 g/mol
Exact Mass472.07
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2cccc(COc3ccc([N+](=O)[O-])cc3)c2)n1
InChIInChI=1S/C21H21BrN4O4/c1-3-25-12-19(22)20(23-25)13-24(2)21(27)16-6-4-5-15(11-16)14-30-18-9-7-17(8-10-18)26(28)29/h4-12H,3,13-14H2,1-2H3
InChIKeyPXTKALVGVDOURT-UHFFFAOYSA-N
XLogP4.42
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19451873
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-bromophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19451903
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19451982
3-[(4-ethylphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449856
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-fluorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19451842
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19451904
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19323103
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
3-[(4-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454276
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19450079
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide
CID 19478631

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide (CID 19451944) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide is CCn1cc(Br)c(CN(C)C(=O)c2cccc(COc3ccc([N+](=O)[O-])cc3)c2)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide?
The InChIKey is PXTKALVGVDOURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c1-3-25-12-19(22)20(23-25)13-24(2)21(27)16-6-4-5-15(11-16)14-30-18-9-7-17(8-10-18)26(28)29/h4-12H,3,13-14H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide has a molecular weight of 473.33 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19451944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).