2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid

C15H16BrN3O3S — CID 119241465

IUPAC2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1c(C(=O)NCCSCC(=O)O)cnn1-c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3O3S/c1-10-13(15(22)17-5-6-23-9-14(20)21)8-18-19(10)12-4-2-3-11(16)7-12/h2-4,7-8H,5-6,9H2,1H3,(H,17,22)(H,20,21)
InChIKeyRRBSWMQDGXQKBC-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.49
Rot. Bonds7

About 2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241465) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241465
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC Name2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1c(C(=O)NCCSCC(=O)O)cnn1-c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3O3S/c1-10-13(15(22)17-5-6-23-9-14(20)21)8-18-19(10)12-4-2-3-11(16)7-12/h2-4,7-8H,5-6,9H2,1H3,(H,17,22)(H,20,21)
InChIKeyRRBSWMQDGXQKBC-UHFFFAOYSA-N
XLogP2.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119232427
1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)pyrazole-4-carboxamide
CID 119535088
2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242602
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid
CID 82528327
(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369395
1-(3-bromophenyl)-5-methyl-N-(2H-tetrazol-5-yl)pyrazole-4-carboxamide
CID 56781570
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 119192679
5-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide
CID 38769023
7-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]heptanoic acid
CID 75405746
5-methyl-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 34317853
1-(4-bromophenyl)-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-5-methylpyrazole-4-carboxamide
CID 60572248

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119241465) is 2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid is Cc1c(C(=O)NCCSCC(=O)O)cnn1-c1cccc(Br)c1.
What is the InChIKey of 2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is RRBSWMQDGXQKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-10-13(15(22)17-5-6-23-9-14(20)21)8-18-19(10)12-4-2-3-11(16)7-12/h2-4,7-8H,5-6,9H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 398.28 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).