methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate

C13H12BrN3O4 — CID 3244392

IUPACmethyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(=O)c2cc(OC)ccc2Br)c1N
InChIInChI=1S/C13H12BrN3O4/c1-20-7-3-4-10(14)8(5-7)12(18)17-11(15)9(6-16-17)13(19)21-2/h3-6H,15H2,1-2H3
InChIKeyDTKQJXWLIUBVTC-UHFFFAOYSA-N
MW354.16 g/mol
LogP1.71
Rot. Bonds3

About methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate

methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate (PubChem CID 3244392) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate
PubChem CID3244392
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Namemethyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(=O)c2cc(OC)ccc2Br)c1N
InChIInChI=1S/C13H12BrN3O4/c1-20-7-3-4-10(14)8(5-7)12(18)17-11(15)9(6-16-17)13(19)21-2/h3-6H,15H2,1-2H3
InChIKeyDTKQJXWLIUBVTC-UHFFFAOYSA-N
XLogP1.71
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-amino-1-(2-bromobenzoyl)-1H-pyrazole-4-carboxylate
CID 3449798
Methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate
CID 5083048
Ethyl 5-amino-1-[2-(3-methoxyphenyl)acetyl]pyrazole-4-carboxylate
CID 2815824
Methyl 5-amino-1-(4-methoxybenzoyl)pyrazole-4-carboxylate
CID 5083046
N-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide
CID 46944785
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19287468
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19347164
2-bromo-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methoxybenzamide
CID 44040635
2-bromo-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methoxybenzamide
CID 44040725
2-bromo-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methoxybenzamide
CID 44041358
Methyl 5-amino-1-(2-methoxybenzoyl)pyrazole-4-carboxylate
CID 4276595
ethyl 5-amino-1-(4-methoxybenzoyl)-1H-pyrazole-4-carboxylate
CID 4463556

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate (CID 3244392) is methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate is COC(=O)c1cnn(C(=O)c2cc(OC)ccc2Br)c1N.
What is the InChIKey of methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate?
The InChIKey is DTKQJXWLIUBVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-20-7-3-4-10(14)8(5-7)12(18)17-11(15)9(6-16-17)13(19)21-2/h3-6H,15H2,1-2H3.
What are the key properties of methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate?
methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate has a molecular weight of 354.16 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 3244392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).