1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

C26H22BrClN4O5 — CID 19274469

IUPAC1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H22BrClN4O5/c1-15-8-16(2)17(3)25(9-15)37-21-12-19(11-20(13-21)32(34)35)29-26(33)23-6-7-31(30-23)14-36-24-5-4-18(28)10-22(24)27/h4-13H,14H2,1-3H3,(H,29,33)
InChIKeyFADRBRMKWDCASQ-UHFFFAOYSA-N
MW585.84 g/mol
LogP7.21
Rot. Bonds8

About 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 19274469) has the molecular formula C26H22BrClN4O5 and a molecular weight of 585.84 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
PubChem CID19274469
Molecular FormulaC26H22BrClN4O5
Molecular Weight585.84 g/mol
Exact Mass584.05
IUPAC Name1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H22BrClN4O5/c1-15-8-16(2)17(3)25(9-15)37-21-12-19(11-20(13-21)32(34)35)29-26(33)23-6-7-31(30-23)14-36-24-5-4-18(28)10-22(24)27/h4-13H,14H2,1-3H3,(H,29,33)
InChIKeyFADRBRMKWDCASQ-UHFFFAOYSA-N
XLogP7.21
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.84
LogP ≤ 57.21
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

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-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19274482
1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19269934
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19280562
1-ethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19262248
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277764
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270068
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19273890
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19274423
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19276826

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (CID 19274469) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is FADRBRMKWDCASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN4O5/c1-15-8-16(2)17(3)25(9-15)37-21-12-19(11-20(13-21)32(34)35)29-26(33)23-6-7-31(30-23)14-36-24-5-4-18(28)10-22(24)27/h4-13H,14H2,1-3H3,(H,29,33).
What are the key properties of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 585.84 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).