methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate

C15H16N2O4 — CID 165460239

IUPACmethyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate
SMILESCOC(=O)c1cccc(OC)c1Cn1nc(C=O)cc1C
InChIInChI=1S/C15H16N2O4/c1-10-7-11(9-18)16-17(10)8-13-12(15(19)21-3)5-4-6-14(13)20-2/h4-7,9H,8H2,1-3H3
InChIKeyRGDZBAVEFXVNRS-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate

methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate (PubChem CID 165460239) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate
PubChem CID165460239
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namemethyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate
SMILESCOC(=O)c1cccc(OC)c1Cn1nc(C=O)cc1C
InChIInChI=1S/C15H16N2O4/c1-10-7-11(9-18)16-17(10)8-13-12(15(19)21-3)5-4-6-14(13)20-2/h4-7,9H,8H2,1-3H3
InChIKeyRGDZBAVEFXVNRS-UHFFFAOYSA-N
XLogP1.85
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate?
The IUPAC name of methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate (CID 165460239) is methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate is COC(=O)c1cccc(OC)c1Cn1nc(C=O)cc1C.
What is the InChIKey of methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate?
The InChIKey is RGDZBAVEFXVNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10-7-11(9-18)16-17(10)8-13-12(15(19)21-3)5-4-6-14(13)20-2/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate?
methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate has a molecular weight of 288.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate is sourced from PubChem (CID 165460239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).