5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C12H14F3N5O2 — CID 136590049

IUPAC5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1OC1CCCCC1N=[N+]=[N-]
InChIInChI=1S/C12H14F3N5O2/c1-20-11(7(6-21)10(18-20)12(13,14)15)22-9-5-3-2-4-8(9)17-19-16/h6,8-9H,2-5H2,1H3
InChIKeyHIZADSLWPIZMSH-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.25
Rot. Bonds4

About 5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 136590049) has the molecular formula C12H14F3N5O2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID136590049
Molecular FormulaC12H14F3N5O2
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Name5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1OC1CCCCC1N=[N+]=[N-]
InChIInChI=1S/C12H14F3N5O2/c1-20-11(7(6-21)10(18-20)12(13,14)15)22-9-5-3-2-4-8(9)17-19-16/h6,8-9H,2-5H2,1H3
InChIKeyHIZADSLWPIZMSH-UHFFFAOYSA-N
XLogP3.25
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 136590049) is 5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1OC1CCCCC1N=[N+]=[N-].
What is the InChIKey of 5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is HIZADSLWPIZMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2/c1-20-11(7(6-21)10(18-20)12(13,14)15)22-9-5-3-2-4-8(9)17-19-16/h6,8-9H,2-5H2,1H3.
What are the key properties of 5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 317.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azidocyclohexyl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 136590049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).