1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide

C21H21BrClN3O4 — CID 19274793

IUPAC1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)c1
InChIInChI=1S/C21H21BrClN3O4/c1-13(16-11-15(28-2)5-7-19(16)29-3)24-21(27)18-8-9-26(25-18)12-30-20-6-4-14(22)10-17(20)23/h4-11,13H,12H2,1-3H3,(H,24,27)
InChIKeyXASMFVIPCRPSAI-UHFFFAOYSA-N
MW494.77 g/mol
LogP4.84
Rot. Bonds8

About 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide (PubChem CID 19274793) has the molecular formula C21H21BrClN3O4 and a molecular weight of 494.77 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide
PubChem CID19274793
Molecular FormulaC21H21BrClN3O4
Molecular Weight494.77 g/mol
Exact Mass493.04
IUPAC Name1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)c1
InChIInChI=1S/C21H21BrClN3O4/c1-13(16-11-15(28-2)5-7-19(16)29-3)24-21(27)18-8-9-26(25-18)12-30-20-6-4-14(22)10-17(20)23/h4-11,13H,12H2,1-3H3,(H,24,27)
InChIKeyXASMFVIPCRPSAI-UHFFFAOYSA-N
XLogP4.84
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.77
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]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

1-[(4-bromo-2-chlorophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274760
1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide
CID 19274836
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19274648
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19393571
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19274844
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19274914
1-(4-bromo-2-chlorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]urea
CID 1298550
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 19274651
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19274897

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide (CID 19274793) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide is COc1ccc(OC)c(C(C)NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)c1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide?
The InChIKey is XASMFVIPCRPSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O4/c1-13(16-11-15(28-2)5-7-19(16)29-3)24-21(27)18-8-9-26(25-18)12-30-20-6-4-14(22)10-17(20)23/h4-11,13H,12H2,1-3H3,(H,24,27).
What are the key properties of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide?
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide has a molecular weight of 494.77 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).