1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C24H18BrClN4O5 — CID 19274482

IUPAC1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H18BrClN4O5/c1-15-4-2-3-5-22(15)35-19-12-17(11-18(13-19)30(32)33)27-24(31)21-8-9-29(28-21)14-34-23-7-6-16(26)10-20(23)25/h2-13H,14H2,1H3,(H,27,31)
InChIKeyMFMQKMWFLRIROE-UHFFFAOYSA-N
MW557.79 g/mol
LogP6.60
Rot. Bonds8

About 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19274482) has the molecular formula C24H18BrClN4O5 and a molecular weight of 557.79 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
PubChem CID19274482
Molecular FormulaC24H18BrClN4O5
Molecular Weight557.79 g/mol
Exact Mass556.01
IUPAC Name1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H18BrClN4O5/c1-15-4-2-3-5-22(15)35-19-12-17(11-18(13-19)30(32)33)27-24(31)21-8-9-29(28-21)14-34-23-7-6-16(26)10-20(23)25/h2-13H,14H2,1H3,(H,27,31)
InChIKeyMFMQKMWFLRIROE-UHFFFAOYSA-N
XLogP6.60
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.79
LogP ≤ 56.60
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-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
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
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270068
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271444
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277764
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-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275454
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272854

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19274482) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is Cc1ccccc1Oc1cc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The InChIKey is MFMQKMWFLRIROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN4O5/c1-15-4-2-3-5-22(15)35-19-12-17(11-18(13-19)30(32)33)27-24(31)21-8-9-29(28-21)14-34-23-7-6-16(26)10-20(23)25/h2-13H,14H2,1H3,(H,27,31).
What are the key properties of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 557.79 g/mol, XLogP of 6.60, 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-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).