methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate

C13H11ClN2O3 — CID 139022370

IUPACmethyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Cn2ccc(C=O)n2)c1
InChIInChI=1S/C13H11ClN2O3/c1-19-13(18)9-2-3-12(14)10(6-9)7-16-5-4-11(8-17)15-16/h2-6,8H,7H2,1H3
InChIKeyCVJRQHVAEDDAQX-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.18
Rot. Bonds4

About methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate

methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate (PubChem CID 139022370) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate
PubChem CID139022370
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Namemethyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Cn2ccc(C=O)n2)c1
InChIInChI=1S/C13H11ClN2O3/c1-19-13(18)9-2-3-12(14)10(6-9)7-16-5-4-11(8-17)15-16/h2-6,8H,7H2,1H3
InChIKeyCVJRQHVAEDDAQX-UHFFFAOYSA-N
XLogP2.18
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.18
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 methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate (CID 139022370) is methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cl)c(Cn2ccc(C=O)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate?
The InChIKey is CVJRQHVAEDDAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-19-13(18)9-2-3-12(14)10(6-9)7-16-5-4-11(8-17)15-16/h2-6,8H,7H2,1H3.
What are the key properties of methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate?
methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate has a molecular weight of 278.70 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(3-formylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 139022370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).