4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide

C26H22BrClN4O3 — CID 19404736

IUPAC4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(COc3ccc(Br)cc3Cl)cc2)c(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C26H22BrClN4O3/c1-2-32-15-22(24(31-32)26(34)29-20-6-4-3-5-7-20)30-25(33)18-10-8-17(9-11-18)16-35-23-13-12-19(27)14-21(23)28/h3-15H,2,16H2,1H3,(H,29,34)(H,30,33)
InChIKeyPXXYYOYQOAOFHX-UHFFFAOYSA-N
MW553.84 g/mol
LogP6.40
Rot. Bonds8

About 4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide

4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide (PubChem CID 19404736) has the molecular formula C26H22BrClN4O3 and a molecular weight of 553.84 g/mol. Its IUPAC name is 4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
PubChem CID19404736
Molecular FormulaC26H22BrClN4O3
Molecular Weight553.84 g/mol
Exact Mass552.06
IUPAC Name4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(COc3ccc(Br)cc3Cl)cc2)c(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C26H22BrClN4O3/c1-2-32-15-22(24(31-32)26(34)29-20-6-4-3-5-7-20)30-25(33)18-10-8-17(9-11-18)16-35-23-13-12-19(27)14-21(23)28/h3-15H,2,16H2,1H3,(H,29,34)(H,30,33)
InChIKeyPXXYYOYQOAOFHX-UHFFFAOYSA-N
XLogP6.40
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.84
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404746
1-ethyl-4-[(4-ethylbenzoyl)amino]-N-phenylpyrazole-3-carboxamide
CID 19404758
4-[[4-[(2,4-dichlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402566
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide
CID 19288699
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19344925
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19274897
4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400298
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19407319
4-[(2,4-dichlorobenzoyl)amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 17022084
4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19398499
4-[(2-chloro-4-cyanophenoxy)methyl]-N-phenylbenzamide
CID 8977230
4-[(2,4-dimethylbenzoyl)amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404759

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide?
The IUPAC name of 4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide (CID 19404736) is 4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccc(COc3ccc(Br)cc3Cl)cc2)c(C(=O)Nc2ccccc2)n1.
What is the InChIKey of 4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide?
The InChIKey is PXXYYOYQOAOFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN4O3/c1-2-32-15-22(24(31-32)26(34)29-20-6-4-3-5-7-20)30-25(33)18-10-8-17(9-11-18)16-35-23-13-12-19(27)14-21(23)28/h3-15H,2,16H2,1H3,(H,29,34)(H,30,33).
What are the key properties of 4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide?
4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide has a molecular weight of 553.84 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 19404736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).