methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate

C17H14N2O5 — CID 18122512

IUPACmethyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H14N2O5/c1-22-17(21)15-13(7-10-23-15)11-24-16(20)12-3-5-14(6-4-12)19-9-2-8-18-19/h2-10H,11H2,1H3
InChIKeyCEDBQZRSJKRHNU-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.61
Rot. Bonds5

About methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate

methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate (PubChem CID 18122512) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate
PubChem CID18122512
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Namemethyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H14N2O5/c1-22-17(21)15-13(7-10-23-15)11-24-16(20)12-3-5-14(6-4-12)19-9-2-8-18-19/h2-10H,11H2,1H3
InChIKeyCEDBQZRSJKRHNU-UHFFFAOYSA-N
XLogP2.61
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate (CID 18122512) is methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate is COC(=O)c1occc1COC(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate?
The InChIKey is CEDBQZRSJKRHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-22-17(21)15-13(7-10-23-15)11-24-16(20)12-3-5-14(6-4-12)19-9-2-8-18-19/h2-10H,11H2,1H3.
What are the key properties of methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate?
methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-pyrazol-1-ylbenzoyl)oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 18122512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).