5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde

C12H19N3O — CID 89331813

IUPAC5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde
SMILESCCn1nc(C2CCCCC2)c(C=O)c1N
InChIInChI=1S/C12H19N3O/c1-2-15-12(13)10(8-16)11(14-15)9-6-4-3-5-7-9/h8-9H,2-7,13H2,1H3
InChIKeyJXIXRMVRYCZIDD-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.35
Rot. Bonds3

About 5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde

5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde (PubChem CID 89331813) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde
PubChem CID89331813
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde
SMILESCCn1nc(C2CCCCC2)c(C=O)c1N
InChIInChI=1S/C12H19N3O/c1-2-15-12(13)10(8-16)11(14-15)9-6-4-3-5-7-9/h8-9H,2-7,13H2,1H3
InChIKeyJXIXRMVRYCZIDD-UHFFFAOYSA-N
XLogP2.35
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde (CID 89331813) is 5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde is CCn1nc(C2CCCCC2)c(C=O)c1N.
What is the InChIKey of 5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde?
The InChIKey is JXIXRMVRYCZIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-15-12(13)10(8-16)11(14-15)9-6-4-3-5-7-9/h8-9H,2-7,13H2,1H3.
What are the key properties of 5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde?
5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde has a molecular weight of 221.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-cyclohexyl-1-ethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 89331813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).