methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate

C12H10BrN3O3 — CID 3449798

IUPACmethyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(=O)c2ccccc2Br)c1N
InChIInChI=1S/C12H10BrN3O3/c1-19-12(18)8-6-15-16(10(8)14)11(17)7-4-2-3-5-9(7)13/h2-6H,14H2,1H3
InChIKeyBNRCUHBPRIQXSO-UHFFFAOYSA-N
MW324.13 g/mol
LogP1.70
Rot. Bonds2

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

methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate (PubChem CID 3449798) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate
PubChem CID3449798
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Namemethyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(=O)c2ccccc2Br)c1N
InChIInChI=1S/C12H10BrN3O3/c1-19-12(18)8-6-15-16(10(8)14)11(17)7-4-2-3-5-9(7)13/h2-6H,14H2,1H3
InChIKeyBNRCUHBPRIQXSO-UHFFFAOYSA-N
XLogP1.70
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)-1H-pyrazole-4-carboxylate
CID 3244392
Ethyl 5-amino-1-benzoylpyrazole-4-carboxylate
CID 801218
methyl 3-amino-1-(2-fluorobenzoyl)-1H-pyrazole-4-carboxylate
CID 3237934
3-(4-bromobenzamido)-1-methyl-1H-pyrazole-4-carboxamide
CID 71909145
Ethyl 5-amino-1-(2-chlorobenzoyl)pyrazole-4-carboxylate
CID 2117492
Ethyl 5-amino-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 2814970
Methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
CID 4227573
Ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 71849779
Ethyl 5-{[(4-bromo-2-fluorophenyl)carbonyl]amino}-1-methyl-1H-pyrazole-4-carboxylate
CID 68110014
5-{[(4-Bromo-2-fluorophenyl)carbonyl]amino}-1-methyl-1H-pyrazole-4-carboxylic acid
CID 68110135
Ethyl 5-[(2-fluorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 70075492
ethyl 5-amino-1-(2-fluorobenzoyl)-1H-pyrazole-4-carboxylate
CID 23857629

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate (CID 3449798) is methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate is COC(=O)c1cnn(C(=O)c2ccccc2Br)c1N.
What is the InChIKey of methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate?
The InChIKey is BNRCUHBPRIQXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-19-12(18)8-6-15-16(10(8)14)11(17)7-4-2-3-5-9(7)13/h2-6H,14H2,1H3.
What are the key properties of methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate?
methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate has a molecular weight of 324.13 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(2-bromobenzoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 3449798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).