benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate

C22H24N2O4 — CID 139348394

IUPACbenzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate
SMILESCOC(COc1ccc(C(=O)OCc2ccccc2)cc1)Cc1ccn(C)n1
InChIInChI=1S/C22H24N2O4/c1-24-13-12-19(23-24)14-21(26-2)16-27-20-10-8-18(9-11-20)22(25)28-15-17-6-4-3-5-7-17/h3-13,21H,14-16H2,1-2H3
InChIKeyUJGMHESTBZUVCW-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.41
Rot. Bonds9

About benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate

benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate (PubChem CID 139348394) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate
PubChem CID139348394
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namebenzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate
SMILESCOC(COc1ccc(C(=O)OCc2ccccc2)cc1)Cc1ccn(C)n1
InChIInChI=1S/C22H24N2O4/c1-24-13-12-19(23-24)14-21(26-2)16-27-20-10-8-18(9-11-20)22(25)28-15-17-6-4-3-5-7-17/h3-13,21H,14-16H2,1-2H3
InChIKeyUJGMHESTBZUVCW-UHFFFAOYSA-N
XLogP3.41
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate?
The IUPAC name of benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate (CID 139348394) is benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate.
What is the SMILES notation for benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate?
The canonical SMILES for benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate is COC(COc1ccc(C(=O)OCc2ccccc2)cc1)Cc1ccn(C)n1.
What is the InChIKey of benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate?
The InChIKey is UJGMHESTBZUVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-24-13-12-19(23-24)14-21(26-2)16-27-20-10-8-18(9-11-20)22(25)28-15-17-6-4-3-5-7-17/h3-13,21H,14-16H2,1-2H3.
What are the key properties of benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate?
benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate has a molecular weight of 380.44 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate is sourced from PubChem (CID 139348394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).