5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid

C13H12BrN3O3S — CID 118322164

IUPAC5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O3S/c1-17-11(6-10(16-17)13(19)20)15-12(18)7-21-9-4-2-8(14)3-5-9/h2-6H,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyNFWDXKKBRBYTAR-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.61
Rot. Bonds5

About 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid

5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid (PubChem CID 118322164) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid
PubChem CID118322164
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O3S/c1-17-11(6-10(16-17)13(19)20)15-12(18)7-21-9-4-2-8(14)3-5-9/h2-6H,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyNFWDXKKBRBYTAR-UHFFFAOYSA-N
XLogP2.61
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 56536076
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
CID 24991816
2-(4-bromophenyl)sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 2227981
2-(4-bromophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 1278156
5-[[2-(1-methoxypiperidin-4-yl)acetyl]amino]-1-methylpyrazole-3-carboxylic acid
CID 146102865
2-(4-bromophenyl)sulfanyl-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)acetamide
CID 55908702
4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
CID 25009726
N-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22780247
2-(4-bromophenyl)sulfanyl-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
CID 16551571
N-(3-amino-4-methylphenyl)-2-(4-bromophenyl)sulfanylacetamide
CID 43377361
2-(4-bromophenyl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide
CID 7924484
2-(4-bromophenyl)sulfanyl-N-(4-ethyl-1H-pyrazol-5-yl)acetamide
CID 112698671

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid (CID 118322164) is 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1NC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is NFWDXKKBRBYTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-17-11(6-10(16-17)13(19)20)15-12(18)7-21-9-4-2-8(14)3-5-9/h2-6H,7H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid?
5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 370.23 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 118322164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).