3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid

C10H14BrN3O3S2 — CID 167891528

IUPAC3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCc1[nH]nc(C(=O)NCCSSCCC(=O)O)c1Br
InChIInChI=1S/C10H14BrN3O3S2/c1-6-8(11)9(14-13-6)10(17)12-3-5-19-18-4-2-7(15)16/h2-5H2,1H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyXPRFGJUSNRKUFO-UHFFFAOYSA-N
MW368.28 g/mol
LogP2.07
Rot. Bonds8

About 3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 167891528) has the molecular formula C10H14BrN3O3S2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID167891528
Molecular FormulaC10H14BrN3O3S2
Molecular Weight368.28 g/mol
Exact Mass366.97
IUPAC Name3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCc1[nH]nc(C(=O)NCCSSCCC(=O)O)c1Br
InChIInChI=1S/C10H14BrN3O3S2/c1-6-8(11)9(14-13-6)10(17)12-3-5-19-18-4-2-7(15)16/h2-5H2,1H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyXPRFGJUSNRKUFO-UHFFFAOYSA-N
XLogP2.07
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate
CID 47061209
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038
3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166425048
3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167879358
3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167966827
3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 167984660
4,5-dibromo-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide
CID 19508610
3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422358
4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide
CID 19508407
3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166331110
N-(2-methoxyethyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110849199
4-amino-N-(2-hydroxyethyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 62082092

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid (CID 167891528) is 3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid is Cc1[nH]nc(C(=O)NCCSSCCC(=O)O)c1Br.
What is the InChIKey of 3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is XPRFGJUSNRKUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3S2/c1-6-8(11)9(14-13-6)10(17)12-3-5-19-18-4-2-7(15)16/h2-5H2,1H3,(H,12,17)(H,13,14)(H,15,16).
What are the key properties of 3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 368.28 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167891528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).