methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate

C20H18BrN3O3 — CID 46559311

IUPACmethyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C20H18BrN3O3/c1-13-18(12-23-24(13)17-9-7-16(21)8-10-17)19(25)22-11-14-3-5-15(6-4-14)20(26)27-2/h3-10,12H,11H2,1-2H3,(H,22,25)
InChIKeyRPOFLWMVIAYWDY-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.66
Rot. Bonds5

About methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate

methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate (PubChem CID 46559311) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate
PubChem CID46559311
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Namemethyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C20H18BrN3O3/c1-13-18(12-23-24(13)17-9-7-16(21)8-10-17)19(25)22-11-14-3-5-15(6-4-14)20(26)27-2/h3-10,12H,11H2,1-2H3,(H,22,25)
InChIKeyRPOFLWMVIAYWDY-UHFFFAOYSA-N
XLogP3.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

1-(4-bromophenyl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide
CID 32651721
1-(4-bromophenyl)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]-5-methylpyrazole-4-carboxamide
CID 55544244
1-(4-bromophenyl)-5-methyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 32693366
1-(4-bromophenyl)-5-methyl-N-[2-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride
CID 120830367
1-(4-fluorophenyl)-5-methyl-N-[[4-[methyl(propan-2-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide
CID 46414608
ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 43070287
1-(4-bromophenyl)-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-5-methylpyrazole-4-carboxamide
CID 60572248
1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide
CID 71907675
1-(4-bromophenyl)-5-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 32708087
5-methyl-1-phenyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 46139091
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 3827367
1-(4-methoxyphenyl)-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 42818182

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate (CID 46559311) is methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1.
What is the InChIKey of methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate?
The InChIKey is RPOFLWMVIAYWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-13-18(12-23-24(13)17-9-7-16(21)8-10-17)19(25)22-11-14-3-5-15(6-4-14)20(26)27-2/h3-10,12H,11H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate?
methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate has a molecular weight of 428.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 46559311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).