3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine

C12H17BrN4O4S — CID 169224056

IUPAC3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine
SMILESO=[N+]([O-])c1c(Br)nn(C2CS(=O)(=O)C2)c1NC1CCCCC1
InChIInChI=1S/C12H17BrN4O4S/c13-11-10(17(18)19)12(14-8-4-2-1-3-5-8)16(15-11)9-6-22(20,21)7-9/h8-9,14H,1-7H2
InChIKeyARCSOCFVSGBFLQ-UHFFFAOYSA-N
MW393.26 g/mol
LogP2.27
Rot. Bonds4

About 3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine

3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine (PubChem CID 169224056) has the molecular formula C12H17BrN4O4S and a molecular weight of 393.26 g/mol. Its IUPAC name is 3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine
PubChem CID169224056
Molecular FormulaC12H17BrN4O4S
Molecular Weight393.26 g/mol
Exact Mass392.02
IUPAC Name3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine
SMILESO=[N+]([O-])c1c(Br)nn(C2CS(=O)(=O)C2)c1NC1CCCCC1
InChIInChI=1S/C12H17BrN4O4S/c13-11-10(17(18)19)12(14-8-4-2-1-3-5-8)16(15-11)9-6-22(20,21)7-9/h8-9,14H,1-7H2
InChIKeyARCSOCFVSGBFLQ-UHFFFAOYSA-N
XLogP2.27
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
3-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate
CID 87456506
1-[3-Bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane
CID 171573697
4-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate
CID 23158420
4-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonate
CID 23158425

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine?
The IUPAC name of 3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine (CID 169224056) is 3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine?
The canonical SMILES for 3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine is O=[N+]([O-])c1c(Br)nn(C2CS(=O)(=O)C2)c1NC1CCCCC1.
What is the InChIKey of 3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine?
The InChIKey is ARCSOCFVSGBFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O4S/c13-11-10(17(18)19)12(14-8-4-2-1-3-5-8)16(15-11)9-6-22(20,21)7-9/h8-9,14H,1-7H2.
What are the key properties of 3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine?
3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine has a molecular weight of 393.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-cyclohexyl-1-(1,1-dioxothietan-3-yl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 169224056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).