1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide

C17H12BrClN4O4 — CID 19274647

IUPAC1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C17H12BrClN4O4/c18-11-1-6-16(14(19)9-11)27-10-22-8-7-15(21-22)17(24)20-12-2-4-13(5-3-12)23(25)26/h1-9H,10H2,(H,20,24)
InChIKeyLSDOQXUKQIZDMK-UHFFFAOYSA-N
MW451.66 g/mol
LogP4.50
Rot. Bonds6

About 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide

1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19274647) has the molecular formula C17H12BrClN4O4 and a molecular weight of 451.66 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19274647
Molecular FormulaC17H12BrClN4O4
Molecular Weight451.66 g/mol
Exact Mass449.97
IUPAC Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C17H12BrClN4O4/c18-11-1-6-16(14(19)9-11)27-10-22-8-7-15(21-22)17(24)20-12-2-4-13(5-3-12)23(25)26/h1-9H,10H2,(H,20,24)
InChIKeyLSDOQXUKQIZDMK-UHFFFAOYSA-N
XLogP4.50
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.50
H-Bond Donors ≤ 51
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

N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19271313
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
1-[(4-bromo-2-chlorophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274760
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide
CID 19274836
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19276826
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19274648
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19393571

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide (CID 19274647) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccc(Br)cc2Cl)n1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is LSDOQXUKQIZDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN4O4/c18-11-1-6-16(14(19)9-11)27-10-22-8-7-15(21-22)17(24)20-12-2-4-13(5-3-12)23(25)26/h1-9H,10H2,(H,20,24).
What are the key properties of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 451.66 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19274647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).