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

C18H14BrClN4O4 — CID 19274423

IUPAC1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1ccn(COc2ccc(Cl)cc2Br)n1
InChIInChI=1S/C18H14BrClN4O4/c1-11-8-13(24(26)27)3-4-15(11)21-18(25)16-6-7-23(22-16)10-28-17-5-2-12(20)9-14(17)19/h2-9H,10H2,1H3,(H,21,25)
InChIKeyKJDRVDOXYBYBGV-UHFFFAOYSA-N
MW465.69 g/mol
LogP4.80
Rot. Bonds6

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

1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19274423) has the molecular formula C18H14BrClN4O4 and a molecular weight of 465.69 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19274423
Molecular FormulaC18H14BrClN4O4
Molecular Weight465.69 g/mol
Exact Mass463.99
IUPAC Name1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1ccn(COc2ccc(Cl)cc2Br)n1
InChIInChI=1S/C18H14BrClN4O4/c1-11-8-13(24(26)27)3-4-15(11)21-18(25)16-6-7-23(22-16)10-28-17-5-2-12(20)9-14(17)19/h2-9H,10H2,1H3,(H,21,25)
InChIKeyKJDRVDOXYBYBGV-UHFFFAOYSA-N
XLogP4.80
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 54.80
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

1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19275593
1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19277942
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19274455
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19274482
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19274505
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19274469
1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19270157
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 4777025
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide
CID 4865633
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276849

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide (CID 19274423) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccn(COc2ccc(Cl)cc2Br)n1.
What is the InChIKey of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is KJDRVDOXYBYBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O4/c1-11-8-13(24(26)27)3-4-15(11)21-18(25)16-6-7-23(22-16)10-28-17-5-2-12(20)9-14(17)19/h2-9H,10H2,1H3,(H,21,25).
What are the key properties of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide?
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 465.69 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19274423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).