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

C13H13ClN2O2 — CID 62319554

IUPAC5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2cccc(C)c2)c(Cl)c1C=O
InChIInChI=1S/C13H13ClN2O2/c1-9-4-3-5-10(6-9)16-13(14)11(7-17)12(15-16)8-18-2/h3-7H,8H2,1-2H3
InChIKeyVHSYRLCGEMRODD-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.79
Rot. Bonds4

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

5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 62319554) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID62319554
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2cccc(C)c2)c(Cl)c1C=O
InChIInChI=1S/C13H13ClN2O2/c1-9-4-3-5-10(6-9)16-13(14)11(7-17)12(15-16)8-18-2/h3-7H,8H2,1-2H3
InChIKeyVHSYRLCGEMRODD-UHFFFAOYSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1-(3-chlorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde
CID 55062303
5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 62318818
5-chloro-1-(4-chlorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde
CID 55062254
5-chloro-3-(methoxymethyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde
CID 62320650
5-chloro-1-(6-chloropyridazin-3-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde
CID 62318995
5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022
1-(5-bromo-2-pyridinyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carbaldehyde
CID 65347557
5-chloro-1-(3,4-dichlorophenyl)-3-propylpyrazole-4-carbaldehyde
CID 43328175
1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid
CID 62320459
5-chloro-1-(4-chlorophenyl)-3-ethylpyrazole-4-carbaldehyde
CID 43145573
5-chloro-3-(methoxymethyl)-1-(3-phenylpropyl)pyrazole-4-carbaldehyde
CID 63266182
5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid
CID 62320654

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde (CID 62319554) is 5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde is COCc1nn(-c2cccc(C)c2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is VHSYRLCGEMRODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-9-4-3-5-10(6-9)16-13(14)11(7-17)12(15-16)8-18-2/h3-7H,8H2,1-2H3.
What are the key properties of 5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde?
5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 264.71 g/mol, XLogP of 2.79, 4 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-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 62319554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).