4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid

C10H17BrN4O5S — CID 23158426

IUPAC4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid
SMILESCC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCCS(=O)(=O)O
InChIInChI=1S/C10H17BrN4O5S/c1-7(2)12-10-8(15(16)17)9(11)13-14(10)5-3-4-6-21(18,19)20/h7,12H,3-6H2,1-2H3,(H,18,19,20)
InChIKeySJCLPRYLLVAAEG-UHFFFAOYSA-N
MW385.24 g/mol
LogP2.04
Rot. Bonds8

About 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid

4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid (PubChem CID 23158426) has the molecular formula C10H17BrN4O5S and a molecular weight of 385.24 g/mol. Its IUPAC name is 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid
PubChem CID23158426
Molecular FormulaC10H17BrN4O5S
Molecular Weight385.24 g/mol
Exact Mass384.01
IUPAC Name4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid
SMILESCC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCCS(=O)(=O)O
InChIInChI=1S/C10H17BrN4O5S/c1-7(2)12-10-8(15(16)17)9(11)13-14(10)5-3-4-6-21(18,19)20/h7,12H,3-6H2,1-2H3,(H,18,19,20)
InChIKeySJCLPRYLLVAAEG-UHFFFAOYSA-N
XLogP2.04
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid (CID 23158426) is 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid is CC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCCS(=O)(=O)O.
What is the InChIKey of 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid?
The InChIKey is SJCLPRYLLVAAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O5S/c1-7(2)12-10-8(15(16)17)9(11)13-14(10)5-3-4-6-21(18,19)20/h7,12H,3-6H2,1-2H3,(H,18,19,20).
What are the key properties of 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid?
4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid has a molecular weight of 385.24 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 23158426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).