1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide

C7H11BrFN3O3S — CID 146618256

IUPAC1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide
SMILESCC(Br)[C@@H](O)Cn1cc(F)c(S(N)(=O)=O)n1
InChIInChI=1S/C7H11BrFN3O3S/c1-4(8)6(13)3-12-2-5(9)7(11-12)16(10,14)15/h2,4,6,13H,3H2,1H3,(H2,10,14,15)/t4?,6-/m0/s1
InChIKeyAPYXKRDNTCTFQK-RZKHNPSRSA-N
MW316.15 g/mol
LogP-0.19
Rot. Bonds4

About 1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide

1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide (PubChem CID 146618256) has the molecular formula C7H11BrFN3O3S and a molecular weight of 316.15 g/mol. Its IUPAC name is 1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide.

Molecular Properties

Compound Name1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide
PubChem CID146618256
Molecular FormulaC7H11BrFN3O3S
Molecular Weight316.15 g/mol
Exact Mass314.97
IUPAC Name1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide
SMILESCC(Br)[C@@H](O)Cn1cc(F)c(S(N)(=O)=O)n1
InChIInChI=1S/C7H11BrFN3O3S/c1-4(8)6(13)3-12-2-5(9)7(11-12)16(10,14)15/h2,4,6,13H,3H2,1H3,(H2,10,14,15)/t4?,6-/m0/s1
InChIKeyAPYXKRDNTCTFQK-RZKHNPSRSA-N
XLogP-0.19
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide?
The IUPAC name of 1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide (CID 146618256) is 1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide.
What is the SMILES notation for 1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide?
The canonical SMILES for 1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide is CC(Br)[C@@H](O)Cn1cc(F)c(S(N)(=O)=O)n1.
What is the InChIKey of 1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide?
The InChIKey is APYXKRDNTCTFQK-RZKHNPSRSA-N. The full InChI is InChI=1S/C7H11BrFN3O3S/c1-4(8)6(13)3-12-2-5(9)7(11-12)16(10,14)15/h2,4,6,13H,3H2,1H3,(H2,10,14,15)/t4?,6-/m0/s1.
What are the key properties of 1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide?
1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide has a molecular weight of 316.15 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-bromo-2-hydroxybutyl]-4-fluoropyrazole-3-sulfonamide is sourced from PubChem (CID 146618256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).