3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate

C9H15BrN4O5S — CID 23158419

IUPAC3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate
SMILESCCNc1c([N+](=O)[O-])c(Br)nn1CCCOS(C)(=O)=O
InChIInChI=1S/C9H15BrN4O5S/c1-3-11-9-7(14(15)16)8(10)12-13(9)5-4-6-19-20(2,17)18/h11H,3-6H2,1-2H3
InChIKeyWAGRNHDTJJNQOB-UHFFFAOYSA-N
MW371.21 g/mol
LogP1.35
Rot. Bonds8

About 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate

3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate (PubChem CID 23158419) has the molecular formula C9H15BrN4O5S and a molecular weight of 371.21 g/mol. Its IUPAC name is 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate
PubChem CID23158419
Molecular FormulaC9H15BrN4O5S
Molecular Weight371.21 g/mol
Exact Mass369.99
IUPAC Name3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate
SMILESCCNc1c([N+](=O)[O-])c(Br)nn1CCCOS(C)(=O)=O
InChIInChI=1S/C9H15BrN4O5S/c1-3-11-9-7(14(15)16)8(10)12-13(9)5-4-6-19-20(2,17)18/h11H,3-6H2,1-2H3
InChIKeyWAGRNHDTJJNQOB-UHFFFAOYSA-N
XLogP1.35
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate?
The IUPAC name of 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate (CID 23158419) is 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate?
The canonical SMILES for 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate is CCNc1c([N+](=O)[O-])c(Br)nn1CCCOS(C)(=O)=O.
What is the InChIKey of 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate?
The InChIKey is WAGRNHDTJJNQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O5S/c1-3-11-9-7(14(15)16)8(10)12-13(9)5-4-6-19-20(2,17)18/h11H,3-6H2,1-2H3.
What are the key properties of 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate?
3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate has a molecular weight of 371.21 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate is sourced from PubChem (CID 23158419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).