4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde

C11H12F3N3O3 — CID 156823526

IUPAC4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2cc([N+](=O)[O-])c(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)10-9(17(19)20)5-16(15-10)8-3-1-7(6-18)2-4-8/h5-8H,1-4H2
InChIKeyGKSNSNNLMCKLSI-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.74
Rot. Bonds3

About 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde

4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde (PubChem CID 156823526) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
PubChem CID156823526
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2cc([N+](=O)[O-])c(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)10-9(17(19)20)5-16(15-10)8-3-1-7(6-18)2-4-8/h5-8H,1-4H2
InChIKeyGKSNSNNLMCKLSI-UHFFFAOYSA-N
XLogP2.74
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde (CID 156823526) is 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde is O=CC1CCC(n2cc([N+](=O)[O-])c(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The InChIKey is GKSNSNNLMCKLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)10-9(17(19)20)5-16(15-10)8-3-1-7(6-18)2-4-8/h5-8H,1-4H2.
What are the key properties of 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde has a molecular weight of 291.23 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 156823526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).