N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

C11H11BrFN7O3S — CID 57263325

IUPACN-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
SMILESCCOc1nc(F)cc2nc(S(=O)(=O)Nc3[nH]ncc3CBr)nn12
InChIInChI=1S/C11H11BrFN7O3S/c1-2-23-11-15-7(13)3-8-16-10(18-20(8)11)24(21,22)19-9-6(4-12)5-14-17-9/h3,5H,2,4H2,1H3,(H2,14,17,19)
InChIKeyPEXUPVZRBBTPOE-UHFFFAOYSA-N
MW420.22 g/mol
LogP1.08
Rot. Bonds6

About N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide (PubChem CID 57263325) has the molecular formula C11H11BrFN7O3S and a molecular weight of 420.22 g/mol. Its IUPAC name is N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
PubChem CID57263325
Molecular FormulaC11H11BrFN7O3S
Molecular Weight420.22 g/mol
Exact Mass418.98
IUPAC NameN-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
SMILESCCOc1nc(F)cc2nc(S(=O)(=O)Nc3[nH]ncc3CBr)nn12
InChIInChI=1S/C11H11BrFN7O3S/c1-2-23-11-15-7(13)3-8-16-10(18-20(8)11)24(21,22)19-9-6(4-12)5-14-17-9/h3,5H,2,4H2,1H3,(H2,14,17,19)
InChIKeyPEXUPVZRBBTPOE-UHFFFAOYSA-N
XLogP1.08
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?
The IUPAC name of N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide (CID 57263325) is N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide.
What is the SMILES notation for N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?
The canonical SMILES for N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide is CCOc1nc(F)cc2nc(S(=O)(=O)Nc3[nH]ncc3CBr)nn12.
What is the InChIKey of N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?
The InChIKey is PEXUPVZRBBTPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN7O3S/c1-2-23-11-15-7(13)3-8-16-10(18-20(8)11)24(21,22)19-9-6(4-12)5-14-17-9/h3,5H,2,4H2,1H3,(H2,14,17,19).
What are the key properties of N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide?
N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide has a molecular weight of 420.22 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide is sourced from PubChem (CID 57263325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).