1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde

C13H20N2O — CID 83889568

IUPAC1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1c(C=O)cnn1C1CCCCC1
InChIInChI=1S/C13H20N2O/c1-10(2)13-11(9-16)8-14-15(13)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3
InChIKeyMYEYKSUCQJITIC-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.32
Rot. Bonds3

About 1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde

1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 83889568) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID83889568
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1c(C=O)cnn1C1CCCCC1
InChIInChI=1S/C13H20N2O/c1-10(2)13-11(9-16)8-14-15(13)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3
InChIKeyMYEYKSUCQJITIC-UHFFFAOYSA-N
XLogP3.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde (CID 83889568) is 1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde is CC(C)c1c(C=O)cnn1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is MYEYKSUCQJITIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-10(2)13-11(9-16)8-14-15(13)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde?
1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 220.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 83889568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).