N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide

C13H20BrN5O2S — CID 4775609

IUPACN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(CCCNS(=O)(=O)c2cnn(C)c2C)c(C)c1Br
InChIInChI=1S/C13H20BrN5O2S/c1-9-13(14)11(3)19(17-9)7-5-6-16-22(20,21)12-8-15-18(4)10(12)2/h8,16H,5-7H2,1-4H3
InChIKeyJXBFZKLQNKLGAA-UHFFFAOYSA-N
MW390.31 g/mol
LogP1.67
Rot. Bonds6

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide (PubChem CID 4775609) has the molecular formula C13H20BrN5O2S and a molecular weight of 390.31 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide
PubChem CID4775609
Molecular FormulaC13H20BrN5O2S
Molecular Weight390.31 g/mol
Exact Mass389.05
IUPAC NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(CCCNS(=O)(=O)c2cnn(C)c2C)c(C)c1Br
InChIInChI=1S/C13H20BrN5O2S/c1-9-13(14)11(3)19(17-9)7-5-6-16-22(20,21)12-8-15-18(4)10(12)2/h8,16H,5-7H2,1-4H3
InChIKeyJXBFZKLQNKLGAA-UHFFFAOYSA-N
XLogP1.67
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide (CID 4775609) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide is Cc1nn(CCCNS(=O)(=O)c2cnn(C)c2C)c(C)c1Br.
What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is JXBFZKLQNKLGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5O2S/c1-9-13(14)11(3)19(17-9)7-5-6-16-22(20,21)12-8-15-18(4)10(12)2/h8,16H,5-7H2,1-4H3.
What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide?
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 390.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 4775609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).