5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde

C13H13ClN2O3 — CID 87406312

IUPAC5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde
SMILESCOc1cccc(-c2nn(C)c(Cl)c2C=O)c1OC
InChIInChI=1S/C13H13ClN2O3/c1-16-13(14)9(7-17)11(15-16)8-5-4-6-10(18-2)12(8)19-3/h4-7H,1-3H3
InChIKeyISODJRPHIOEVLF-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.57
Rot. Bonds4

About 5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde

5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 87406312) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde
PubChem CID87406312
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde
SMILESCOc1cccc(-c2nn(C)c(Cl)c2C=O)c1OC
InChIInChI=1S/C13H13ClN2O3/c1-16-13(14)9(7-17)11(15-16)8-5-4-6-10(18-2)12(8)19-3/h4-7H,1-3H3
InChIKeyISODJRPHIOEVLF-UHFFFAOYSA-N
XLogP2.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde (CID 87406312) is 5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde is COc1cccc(-c2nn(C)c(Cl)c2C=O)c1OC.
What is the InChIKey of 5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is ISODJRPHIOEVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-16-13(14)9(7-17)11(15-16)8-5-4-6-10(18-2)12(8)19-3/h4-7H,1-3H3.
What are the key properties of 5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde?
5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 280.71 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 87406312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).