5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde

C11H17ClN2O2 — CID 62321030

IUPAC5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde
SMILESCCC(CC)n1nc(COC)c(C=O)c1Cl
InChIInChI=1S/C11H17ClN2O2/c1-4-8(5-2)14-11(12)9(6-15)10(13-14)7-16-3/h6,8H,4-5,7H2,1-3H3
InChIKeyZYHBEHWVCRELQL-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.86
Rot. Bonds6

About 5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde

5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde (PubChem CID 62321030) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde
PubChem CID62321030
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde
SMILESCCC(CC)n1nc(COC)c(C=O)c1Cl
InChIInChI=1S/C11H17ClN2O2/c1-4-8(5-2)14-11(12)9(6-15)10(13-14)7-16-3/h6,8H,4-5,7H2,1-3H3
InChIKeyZYHBEHWVCRELQL-UHFFFAOYSA-N
XLogP2.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.86
H-Bond Donors ≤ 50
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-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde (CID 62321030) is 5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde is CCC(CC)n1nc(COC)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
The InChIKey is ZYHBEHWVCRELQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-4-8(5-2)14-11(12)9(6-15)10(13-14)7-16-3/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde has a molecular weight of 244.72 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 62321030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).