[3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate

C9H13N3O5S — CID 140943555

IUPAC[3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate
SMILESCc1nn(C2CC(OS(C)(=O)=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O5S/c1-6-9(12(13)14)5-11(10-6)7-3-8(4-7)17-18(2,15)16/h5,7-8H,3-4H2,1-2H3
InChIKeyMBUAIGCGRQDFCC-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.78
Rot. Bonds4

About [3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate

[3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate (PubChem CID 140943555) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is [3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate.

Molecular Properties

Compound Name[3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate
PubChem CID140943555
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name[3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate
SMILESCc1nn(C2CC(OS(C)(=O)=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O5S/c1-6-9(12(13)14)5-11(10-6)7-3-8(4-7)17-18(2,15)16/h5,7-8H,3-4H2,1-2H3
InChIKeyMBUAIGCGRQDFCC-UHFFFAOYSA-N
XLogP0.78
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.78
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-Nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutan-1-ol
CID 122638755
1-(3-Ethoxycyclobutyl)-4-nitro-3-(trifluoromethyl)pyrazole
CID 122638782
1-(3-Ethoxycyclobutyl)-4-nitroso-3-(trifluoromethyl)pyrazole
CID 134544229
1-[3-(Difluoromethoxy)cyclobutyl]-5-methyl-4-nitropyrazole
CID 135374256
1-[3-(Difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole
CID 135374492
3-Methyl-1-(2-methylsulfonylethyl)-4-nitropyrazole
CID 117991575
Cyclopentyl (5-methyl-4-nitropyrazol-1-yl)methanesulfonate
CID 118280666
5-Methyl-1-(2-methyloxan-4-yl)-4-nitropyrazole
CID 118288741
[3-(5-Methyl-4-nitropyrazol-1-yl)cyclopentyl] methanesulfonate
CID 118288807
1-(5,8-Dioxaspiro[3.4]octan-2-yl)-5-methyl-4-nitropyrazole
CID 118288843
5-Methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
CID 118288854
3-methyl-4-nitro-1-(tetrahydro-2H-pyran-4-yl)-1H-Pyrazole
CID 118325471

Frequently Asked Questions

What is the IUPAC name of [3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate?
The IUPAC name of [3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate (CID 140943555) is [3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate.
What is the SMILES notation for [3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate?
The canonical SMILES for [3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate is Cc1nn(C2CC(OS(C)(=O)=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of [3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate?
The InChIKey is MBUAIGCGRQDFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S/c1-6-9(12(13)14)5-11(10-6)7-3-8(4-7)17-18(2,15)16/h5,7-8H,3-4H2,1-2H3.
What are the key properties of [3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate?
[3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate has a molecular weight of 275.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate is sourced from PubChem (CID 140943555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).