4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide

C21H21Br2N3O4 — CID 19508579

IUPAC4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(COc2ccc(NC(=O)c3n[nH]c(Br)c3Br)cc2)cc1OCC
InChIInChI=1S/C21H21Br2N3O4/c1-3-28-16-10-5-13(11-17(16)29-4-2)12-30-15-8-6-14(7-9-15)24-21(27)19-18(22)20(23)26-25-19/h5-11H,3-4,12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyRBWNJVYIEHFUIP-UHFFFAOYSA-N
MW539.22 g/mol
LogP5.56
Rot. Bonds9

About 4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide

4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide (PubChem CID 19508579) has the molecular formula C21H21Br2N3O4 and a molecular weight of 539.22 g/mol. Its IUPAC name is 4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide
PubChem CID19508579
Molecular FormulaC21H21Br2N3O4
Molecular Weight539.22 g/mol
Exact Mass536.99
IUPAC Name4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(COc2ccc(NC(=O)c3n[nH]c(Br)c3Br)cc2)cc1OCC
InChIInChI=1S/C21H21Br2N3O4/c1-3-28-16-10-5-13(11-17(16)29-4-2)12-30-15-8-6-14(7-9-15)24-21(27)19-18(22)20(23)26-25-19/h5-11H,3-4,12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyRBWNJVYIEHFUIP-UHFFFAOYSA-N
XLogP5.56
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.22
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508271
4-bromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-ethylpyrazole-5-carboxamide
CID 19476759
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19514297
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263994
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448207
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19446908
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide
CID 19274836
2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504250
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19457119
N-(3,4-diethoxyphenyl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 43009388
5-[(2,3-dichlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]furan-2-carboxamide
CID 19415798
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516042

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide (CID 19508579) is 4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide is CCOc1ccc(COc2ccc(NC(=O)c3n[nH]c(Br)c3Br)cc2)cc1OCC.
What is the InChIKey of 4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide?
The InChIKey is RBWNJVYIEHFUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2N3O4/c1-3-28-16-10-5-13(11-17(16)29-4-2)12-30-15-8-6-14(7-9-15)24-21(27)19-18(22)20(23)26-25-19/h5-11H,3-4,12H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide?
4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 539.22 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19508579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).