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

C9H15BrN4O5S — CID 23158421

IUPAC4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid
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)
InChIKeyBSURFAXGYIAKMM-UHFFFAOYSA-N
MW371.21 g/mol
LogP1.65
Rot. Bonds8

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

4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid (PubChem CID 23158421) has the molecular formula C9H15BrN4O5S and a molecular weight of 371.21 g/mol. Its IUPAC name is 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid
PubChem CID23158421
Molecular FormulaC9H15BrN4O5S
Molecular Weight371.21 g/mol
Exact Mass369.99
IUPAC Name4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid
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)
InChIKeyBSURFAXGYIAKMM-UHFFFAOYSA-N
XLogP1.65
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

3-bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-N-cyclohexyl-1h-pyrazol-5-amine
CID 169224056
3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-5-(pyrrolidin-1-yl)-1h-pyrazole
CID 169224057
1-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]piperazine
CID 169224059
1-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]-4-methylpiperazine
CID 169502483
3-bromo-N,1-diethyl-4-nitropyrazol-5-amine
CID 13007218
3-Bromo-5-tert-butylamino-1-methyl-4-nitropyrazole
CID 22918636
4-(3-Bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid
CID 23104186
3-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate
CID 23158419
4-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid
CID 23158426
3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine
CID 58980435
3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine
CID 71163273
3-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate
CID 87456506

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid (CID 23158421) is 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is BSURFAXGYIAKMM-UHFFFAOYSA-N. 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).
What are the key properties of 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid?
4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid has a molecular weight of 371.21 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 23158421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).