5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde

C13H19ClN2O2 — CID 62320846

IUPAC5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(C2CCCCCC2)c(Cl)c1C=O
InChIInChI=1S/C13H19ClN2O2/c1-18-9-12-11(8-17)13(14)16(15-12)10-6-4-2-3-5-7-10/h8,10H,2-7,9H2,1H3
InChIKeyYSFCPXFYDXFULS-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.39
Rot. Bonds4

About 5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde

5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde (PubChem CID 62320846) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde
PubChem CID62320846
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(C2CCCCCC2)c(Cl)c1C=O
InChIInChI=1S/C13H19ClN2O2/c1-18-9-12-11(8-17)13(14)16(15-12)10-6-4-2-3-5-7-10/h8,10H,2-7,9H2,1H3
InChIKeyYSFCPXFYDXFULS-UHFFFAOYSA-N
XLogP3.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.39
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-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde (CID 62320846) is 5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde is COCc1nn(C2CCCCCC2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The InChIKey is YSFCPXFYDXFULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-18-9-12-11(8-17)13(14)16(15-12)10-6-4-2-3-5-7-10/h8,10H,2-7,9H2,1H3.
What are the key properties of 5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde?
5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde has a molecular weight of 270.76 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 62320846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).