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

C13H13ClN2O3 — CID 84617560

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCOc1cc(-n2cc(C=O)c(C)n2)c(OC)cc1Cl
InChIInChI=1S/C13H13ClN2O3/c1-8-9(7-17)6-16(15-8)11-5-12(18-2)10(14)4-13(11)19-3/h4-7H,1-3H3
InChIKeyMURDOUROSDQPKP-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.66
Rot. Bonds4

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

1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 84617560) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID84617560
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCOc1cc(-n2cc(C=O)c(C)n2)c(OC)cc1Cl
InChIInChI=1S/C13H13ClN2O3/c1-8-9(7-17)6-16(15-8)11-5-12(18-2)10(14)4-13(11)19-3/h4-7H,1-3H3
InChIKeyMURDOUROSDQPKP-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617567
1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 122241271
1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617551
3-(4-chloro-2,5-dimethoxyphenyl)imidazole-4-carbaldehyde
CID 66148246
4-chloro-5-methoxy-2-methylbenzaldehyde
CID 84769512
1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617543
1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
CID 170175407
3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)-1,2,4-triazole
CID 63384718
1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
CID 159699408
ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate
CID 171005430
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422
ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate
CID 122241457

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde (CID 84617560) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde is COc1cc(-n2cc(C=O)c(C)n2)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is MURDOUROSDQPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8-9(7-17)6-16(15-8)11-5-12(18-2)10(14)4-13(11)19-3/h4-7H,1-3H3.
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 280.71 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 84617560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).