3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid

C9H6BrN3O3S — CID 64528827

IUPAC3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(Nc1cc(C(=O)O)[nH]n1)c1csc(Br)c1
InChIInChI=1S/C9H6BrN3O3S/c10-6-1-4(3-17-6)8(14)11-7-2-5(9(15)16)12-13-7/h1-3H,(H,15,16)(H2,11,12,13,14)
InChIKeyDSZDQYDOOCSEQG-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.18
Rot. Bonds3

About 3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid

3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 64528827) has the molecular formula C9H6BrN3O3S and a molecular weight of 316.14 g/mol. Its IUPAC name is 3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID64528827
Molecular FormulaC9H6BrN3O3S
Molecular Weight316.14 g/mol
Exact Mass314.93
IUPAC Name3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(Nc1cc(C(=O)O)[nH]n1)c1csc(Br)c1
InChIInChI=1S/C9H6BrN3O3S/c10-6-1-4(3-17-6)8(14)11-7-2-5(9(15)16)12-13-7/h1-3H,(H,15,16)(H2,11,12,13,14)
InChIKeyDSZDQYDOOCSEQG-UHFFFAOYSA-N
XLogP2.18
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-iodothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 79685939
5-bromo-N-pyridin-2-ylthiophene-3-carboxamide
CID 25343632
3-(pyridine-2-carbonylamino)-1H-pyrazole-5-carboxylic acid
CID 64527840
3-(pyridine-3-carbonylamino)-1H-pyrazole-5-carboxylic acid
CID 64528251
3-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64527441
3-[(3,4-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64523704
3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64526472
3-[(5-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 104785610
3-[[4-(carbamoylamino)benzoyl]amino]-1H-pyrazole-5-carboxylic acid
CID 64528846
3-[(3,4-dimethoxybenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528227
3-[(3-chloro-4-hydroxybenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528240
3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64523899

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid (CID 64528827) is 3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid is O=C(Nc1cc(C(=O)O)[nH]n1)c1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is DSZDQYDOOCSEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O3S/c10-6-1-4(3-17-6)8(14)11-7-2-5(9(15)16)12-13-7/h1-3H,(H,15,16)(H2,11,12,13,14).
What are the key properties of 3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid?
3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 316.14 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophene-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64528827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).