4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate

C9H14BrN4O5S- — CID 23158420

IUPAC4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate
SMILESCCNc1c([N+](=O)[O-])c(Br)nn1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H15BrN4O5S/c1-2-11-9-7(14(15)16)8(10)12-13(9)5-3-4-6-20(17,18)19/h11H,2-6H2,1H3,(H,17,18,19)/p-1
InChIKeyBSURFAXGYIAKMM-UHFFFAOYSA-M
MW370.21 g/mol
LogP1.31
Rot. Bonds8

About 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate

4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate (PubChem CID 23158420) has the molecular formula C9H14BrN4O5S- and a molecular weight of 370.21 g/mol. Its IUPAC name is 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate
PubChem CID23158420
Molecular FormulaC9H14BrN4O5S-
Molecular Weight370.21 g/mol
Exact Mass368.99
IUPAC Name4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate
SMILESCCNc1c([N+](=O)[O-])c(Br)nn1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H15BrN4O5S/c1-2-11-9-7(14(15)16)8(10)12-13(9)5-3-4-6-20(17,18)19/h11H,2-6H2,1H3,(H,17,18,19)/p-1
InChIKeyBSURFAXGYIAKMM-UHFFFAOYSA-M
XLogP1.31
TPSA130.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 51.31
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate (CID 23158420) is 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate is CCNc1c([N+](=O)[O-])c(Br)nn1CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate?
The InChIKey is BSURFAXGYIAKMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15BrN4O5S/c1-2-11-9-7(14(15)16)8(10)12-13(9)5-3-4-6-20(17,18)19/h11H,2-6H2,1H3,(H,17,18,19)/p-1.
What are the key properties of 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate?
4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate has a molecular weight of 370.21 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 23158420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).