3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine

C12H17BrN4O2S — CID 171573698

IUPAC3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1NC1CCCCC1
InChIInChI=1S/C12H17BrN4O2S/c13-11-10(17(18)19)12(14-8-4-2-1-3-5-8)16(15-11)9-6-20-7-9/h8-9,14H,1-7H2
InChIKeyCQNGAKWORBXGCX-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.59
Rot. Bonds4

About 3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine

3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine (PubChem CID 171573698) has the molecular formula C12H17BrN4O2S and a molecular weight of 361.27 g/mol. Its IUPAC name is 3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine
PubChem CID171573698
Molecular FormulaC12H17BrN4O2S
Molecular Weight361.27 g/mol
Exact Mass360.03
IUPAC Name3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1NC1CCCCC1
InChIInChI=1S/C12H17BrN4O2S/c13-11-10(17(18)19)12(14-8-4-2-1-3-5-8)16(15-11)9-6-20-7-9/h8-9,14H,1-7H2
InChIKeyCQNGAKWORBXGCX-UHFFFAOYSA-N
XLogP3.59
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-N-cyclohexyl-1h-pyrazol-5-amine
CID 169224056
1-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]piperazine
CID 169224059
1-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-4-methylpiperazine
CID 169224060
3-Bromo-4-nitro-5-(pyrrolidin-1-yl)-1-(thietan-3-yl)-1h-pyrazole
CID 171573701
1-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-piperazine
CID 171573702
2-{[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]amino}ethan-1-ol
CID 163359028
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
1-[3-Bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane
CID 171573697
3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine
CID 174469234
4-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate
CID 23158420

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine?
The IUPAC name of 3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine (CID 171573698) is 3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine.
What is the SMILES notation for 3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine?
The canonical SMILES for 3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine is O=[N+]([O-])c1c(Br)nn(C2CSC2)c1NC1CCCCC1.
What is the InChIKey of 3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine?
The InChIKey is CQNGAKWORBXGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2S/c13-11-10(17(18)19)12(14-8-4-2-1-3-5-8)16(15-11)9-6-20-7-9/h8-9,14H,1-7H2.
What are the key properties of 3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine?
3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine has a molecular weight of 361.27 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-cyclohexyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine is sourced from PubChem (CID 171573698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).