methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate

C13H13ClN2O3 — CID 57423020

IUPACmethyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2nccc2C)c(OC)cc1Cl
InChIInChI=1S/C13H13ClN2O3/c1-8-4-5-15-16(8)11-6-9(13(17)19-3)10(14)7-12(11)18-2/h4-7H,1-3H3
InChIKeyQTKPAEORXNZPOQ-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate

methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate (PubChem CID 57423020) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate
PubChem CID57423020
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namemethyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2nccc2C)c(OC)cc1Cl
InChIInChI=1S/C13H13ClN2O3/c1-8-4-5-15-16(8)11-6-9(13(17)19-3)10(14)7-12(11)18-2/h4-7H,1-3H3
InChIKeyQTKPAEORXNZPOQ-UHFFFAOYSA-N
XLogP2.63
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate (CID 57423020) is methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate is COC(=O)c1cc(-n2nccc2C)c(OC)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is QTKPAEORXNZPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8-4-5-15-16(8)11-6-9(13(17)19-3)10(14)7-12(11)18-2/h4-7H,1-3H3.
What are the key properties of methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate?
methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 280.71 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 57423020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).