1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide

C21H22BrN3O3 — CID 46562409

IUPAC1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1OCC
InChIInChI=1S/C21H22BrN3O3/c1-4-27-19-11-8-16(12-20(19)28-5-2)24-21(26)18-13-23-25(14(18)3)17-9-6-15(22)7-10-17/h6-13H,4-5H2,1-3H3,(H,24,26)
InChIKeyLYBXJWLVYGXBGO-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.99
Rot. Bonds7

About 1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide

1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 46562409) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide
PubChem CID46562409
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1OCC
InChIInChI=1S/C21H22BrN3O3/c1-4-27-19-11-8-16(12-20(19)28-5-2)24-21(26)18-13-23-25(14(18)3)17-9-6-15(22)7-10-17/h6-13H,4-5H2,1-3H3,(H,24,26)
InChIKeyLYBXJWLVYGXBGO-UHFFFAOYSA-N
XLogP4.99
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-N-[4-(2-methoxyethoxy)phenyl]-5-methylpyrazole-4-carboxamide
CID 55658006
N-(4-bromophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 41482979
1-(4-bromophenyl)-N-(3-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 36704733
1-(4-bromophenyl)-N-[4-(cyanomethyl)phenyl]-5-methylpyrazole-4-carboxamide
CID 33325210
1-(4-bromophenyl)-5-methyl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 55892348
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 34405095
1-(4-bromophenyl)-N-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 31940513
2-(4-bromoanilino)-N-(3,4-diethoxyphenyl)acetamide
CID 9080322
1-(4-bromophenyl)-5-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrazole-4-carboxamide
CID 37120145
N-(1-benzylpyrazol-4-yl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide
CID 55947460
N-(3-bromophenyl)-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 24629396
1-(4-bromophenyl)-N-(2-hydroxyphenyl)-5-methylpyrazole-4-carboxamide
CID 32908999

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide (CID 46562409) is 1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide is CCOc1ccc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1OCC.
What is the InChIKey of 1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is LYBXJWLVYGXBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-4-27-19-11-8-16(12-20(19)28-5-2)24-21(26)18-13-23-25(14(18)3)17-9-6-15(22)7-10-17/h6-13H,4-5H2,1-3H3,(H,24,26).
What are the key properties of 1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide?
1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 444.33 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 46562409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).