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

C12H10BrN3O3 — CID 146090075

IUPACmethyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1NC(=O)c1ccccc1Br
InChIInChI=1S/C12H10BrN3O3/c1-19-12(18)10-9(6-14-16-10)15-11(17)7-4-2-3-5-8(7)13/h2-6H,1H3,(H,14,16)(H,15,17)
InChIKeyTUVQJHPYFSUCAW-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.21
Rot. Bonds3

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

methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate (PubChem CID 146090075) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate
PubChem CID146090075
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Namemethyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1NC(=O)c1ccccc1Br
InChIInChI=1S/C12H10BrN3O3/c1-19-12(18)10-9(6-14-16-10)15-11(17)7-4-2-3-5-8(7)13/h2-6H,1H3,(H,14,16)(H,15,17)
InChIKeyTUVQJHPYFSUCAW-UHFFFAOYSA-N
XLogP2.21
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxybenzoate
CID 108768060
methyl 5-bromo-2-[(2-bromobenzoyl)amino]benzoate
CID 19168688
2-bromo-N-(2-methoxyphenyl)benzamide
CID 676344
2-bromo-N-(6-oxo-1H-pyridazin-5-yl)benzamide
CID 132590615
methyl 4-[(2-bromobenzoyl)amino]-3-hydroxybenzoate
CID 108767103
methyl 4-[(2-naphthalen-1-ylacetyl)amino]-1H-pyrazole-5-carboxylate
CID 52941226
2-bromo-N-(5-fluoro-2-methylphenyl)benzamide
CID 2683675
2-bromo-N-(2-methoxypyrimidin-5-yl)benzamide
CID 122301734
methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate
CID 154947792
2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 55358458
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-[(2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 162647906

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate (CID 146090075) is methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1NC(=O)c1ccccc1Br.
What is the InChIKey of methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The InChIKey is TUVQJHPYFSUCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-19-12(18)10-9(6-14-16-10)15-11(17)7-4-2-3-5-8(7)13/h2-6H,1H3,(H,14,16)(H,15,17).
What are the key properties of methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate?
methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate has a molecular weight of 324.13 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 146090075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).