4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate

C10H16BrN4O5S- — CID 23158425

IUPAC4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate
SMILESCC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C10H17BrN4O5S/c1-7(2)12-10-8(15(16)17)9(11)13-14(10)5-3-4-6-21(18,19)20/h7,12H,3-6H2,1-2H3,(H,18,19,20)/p-1
InChIKeySJCLPRYLLVAAEG-UHFFFAOYSA-M
MW384.23 g/mol
LogP1.70
Rot. Bonds8

About 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate

4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate (PubChem CID 23158425) has the molecular formula C10H16BrN4O5S- and a molecular weight of 384.23 g/mol. Its IUPAC name is 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate
PubChem CID23158425
Molecular FormulaC10H16BrN4O5S-
Molecular Weight384.23 g/mol
Exact Mass383.00
IUPAC Name4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate
SMILESCC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C10H17BrN4O5S/c1-7(2)12-10-8(15(16)17)9(11)13-14(10)5-3-4-6-21(18,19)20/h7,12H,3-6H2,1-2H3,(H,18,19,20)/p-1
InChIKeySJCLPRYLLVAAEG-UHFFFAOYSA-M
XLogP1.70
TPSA130.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 51.70
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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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-4-nitro-1-(thietan-3-yl)-N-cyclohexyl-1h-pyrazol-5-amine
CID 171573698
1-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-piperazine
CID 171573702
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-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid
CID 23158421
4-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid
CID 23158426

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate (CID 23158425) is 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate is CC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate?
The InChIKey is SJCLPRYLLVAAEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17BrN4O5S/c1-7(2)12-10-8(15(16)17)9(11)13-14(10)5-3-4-6-21(18,19)20/h7,12H,3-6H2,1-2H3,(H,18,19,20)/p-1.
What are the key properties of 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate?
4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate has a molecular weight of 384.23 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 23158425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).