(3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde

C11H15N3O5S — CID 166694234

IUPAC(3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde
SMILESCS(=O)(=O)c1nn([C@@H]2CCCC(C=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S/c1-20(18,19)11-10(14(16)17)6-13(12-11)9-4-2-3-8(5-9)7-15/h6-9H,2-5H2,1H3/t8?,9-/m1/s1
InChIKeyATPACOKNEHEVLR-YGPZHTELSA-N
MW301.32 g/mol
LogP1.12
Rot. Bonds4

About (3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde

(3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde (PubChem CID 166694234) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is (3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde
PubChem CID166694234
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name(3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde
SMILESCS(=O)(=O)c1nn([C@@H]2CCCC(C=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S/c1-20(18,19)11-10(14(16)17)6-13(12-11)9-4-2-3-8(5-9)7-15/h6-9H,2-5H2,1H3/t8?,9-/m1/s1
InChIKeyATPACOKNEHEVLR-YGPZHTELSA-N
XLogP1.12
TPSA112.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde?
The IUPAC name of (3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde (CID 166694234) is (3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for (3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde?
The canonical SMILES for (3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde is CS(=O)(=O)c1nn([C@@H]2CCCC(C=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of (3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde?
The InChIKey is ATPACOKNEHEVLR-YGPZHTELSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-20(18,19)11-10(14(16)17)6-13(12-11)9-4-2-3-8(5-9)7-15/h6-9H,2-5H2,1H3/t8?,9-/m1/s1.
What are the key properties of (3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde?
(3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde has a molecular weight of 301.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 166694234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).