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

C15H17ClN2O2 — CID 63266182

IUPAC5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(CCCc2ccccc2)c(Cl)c1C=O
InChIInChI=1S/C15H17ClN2O2/c1-20-11-14-13(10-19)15(16)18(17-14)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3
InChIKeyVMIDXLKWFYVMAU-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.13
Rot. Bonds7

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

5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde (PubChem CID 63266182) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde
PubChem CID63266182
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(CCCc2ccccc2)c(Cl)c1C=O
InChIInChI=1S/C15H17ClN2O2/c1-20-11-14-13(10-19)15(16)18(17-14)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3
InChIKeyVMIDXLKWFYVMAU-UHFFFAOYSA-N
XLogP3.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.13
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-(3-phenylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde (CID 63266182) is 5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde is COCc1nn(CCCc2ccccc2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is VMIDXLKWFYVMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-20-11-14-13(10-19)15(16)18(17-14)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3.
What are the key properties of 5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde?
5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 292.77 g/mol, XLogP of 3.13, 7 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-(3-phenylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63266182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).