(4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate

C20H20N2O3 — CID 45351385

IUPAC(4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate
SMILESCc1cccc(OC(C)C(=O)OCc2ccc(-n3cccn3)cc2)c1
InChIInChI=1S/C20H20N2O3/c1-15-5-3-6-19(13-15)25-16(2)20(23)24-14-17-7-9-18(10-8-17)22-12-4-11-21-22/h3-13,16H,14H2,1-2H3
InChIKeyQEKRCYCXDSZEDO-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.69
Rot. Bonds6

About (4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate

(4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate (PubChem CID 45351385) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate
PubChem CID45351385
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate
SMILESCc1cccc(OC(C)C(=O)OCc2ccc(-n3cccn3)cc2)c1
InChIInChI=1S/C20H20N2O3/c1-15-5-3-6-19(13-15)25-16(2)20(23)24-14-17-7-9-18(10-8-17)22-12-4-11-21-22/h3-13,16H,14H2,1-2H3
InChIKeyQEKRCYCXDSZEDO-UHFFFAOYSA-N
XLogP3.69
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate (CID 45351385) is (4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate is Cc1cccc(OC(C)C(=O)OCc2ccc(-n3cccn3)cc2)c1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate?
The InChIKey is QEKRCYCXDSZEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-15-5-3-6-19(13-15)25-16(2)20(23)24-14-17-7-9-18(10-8-17)22-12-4-11-21-22/h3-13,16H,14H2,1-2H3.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate?
(4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate has a molecular weight of 336.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate is sourced from PubChem (CID 45351385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).