5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde

C10H15ClN2O — CID 61271689

IUPAC5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde
SMILESCCC(CC)n1nc(C)c(C=O)c1Cl
InChIInChI=1S/C10H15ClN2O/c1-4-8(5-2)13-10(11)9(6-14)7(3)12-13/h6,8H,4-5H2,1-3H3
InChIKeyAJKGAGVQOSZREF-UHFFFAOYSA-N
MW214.70 g/mol
LogP3.02
Rot. Bonds4

About 5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde

5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde (PubChem CID 61271689) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde
PubChem CID61271689
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC Name5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde
SMILESCCC(CC)n1nc(C)c(C=O)c1Cl
InChIInChI=1S/C10H15ClN2O/c1-4-8(5-2)13-10(11)9(6-14)7(3)12-13/h6,8H,4-5H2,1-3H3
InChIKeyAJKGAGVQOSZREF-UHFFFAOYSA-N
XLogP3.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 53.02
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 5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde (CID 61271689) is 5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde is CCC(CC)n1nc(C)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde?
The InChIKey is AJKGAGVQOSZREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O/c1-4-8(5-2)13-10(11)9(6-14)7(3)12-13/h6,8H,4-5H2,1-3H3.
What are the key properties of 5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde?
5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde has a molecular weight of 214.70 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61271689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).