4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid

C9H8BrN5O3 — CID 19406043

IUPAC4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)c2[nH]ncc2Br)c1C(=O)O
InChIInChI=1S/C9H8BrN5O3/c1-15-7(9(17)18)5(3-12-15)13-8(16)6-4(10)2-11-14-6/h2-3H,1H3,(H,11,14)(H,13,16)(H,17,18)
InChIKeyYUXQPUZMBGJFNW-UHFFFAOYSA-N
MW314.10 g/mol
LogP0.86
Rot. Bonds3

About 4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid

4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19406043) has the molecular formula C9H8BrN5O3 and a molecular weight of 314.10 g/mol. Its IUPAC name is 4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid
PubChem CID19406043
Molecular FormulaC9H8BrN5O3
Molecular Weight314.10 g/mol
Exact Mass312.98
IUPAC Name4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)c2[nH]ncc2Br)c1C(=O)O
InChIInChI=1S/C9H8BrN5O3/c1-15-7(9(17)18)5(3-12-15)13-8(16)6-4(10)2-11-14-6/h2-3H,1H3,(H,11,14)(H,13,16)(H,17,18)
InChIKeyYUXQPUZMBGJFNW-UHFFFAOYSA-N
XLogP0.86
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(4-cyano-1-methylpyrazol-5-yl)-1H-pyrazole-5-carboxamide
CID 19511444
4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19405997
1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid
CID 19343582
4-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496258
4-(furan-2-carbonylamino)-1-methylpyrazole-5-carboxylic acid
CID 19406055
4-[(1-ethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19405969
4-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406237
4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406015
4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406183
1-methyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253
4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406021
4-[(2-ethoxybenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406266

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid (CID 19406043) is 4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(NC(=O)c2[nH]ncc2Br)c1C(=O)O.
What is the InChIKey of 4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is YUXQPUZMBGJFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O3/c1-15-7(9(17)18)5(3-12-15)13-8(16)6-4(10)2-11-14-6/h2-3H,1H3,(H,11,14)(H,13,16)(H,17,18).
What are the key properties of 4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid?
4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 314.10 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19406043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).