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

C14H16N2O2 — CID 177457386

IUPACmethyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate
SMILESCOC(=O)CCc1cccc(C)c1-n1cccn1
InChIInChI=1S/C14H16N2O2/c1-11-5-3-6-12(7-8-13(17)18-2)14(11)16-10-4-9-15-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyCHAPPJGAQUOQQO-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.29
Rot. Bonds4

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

methyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate (PubChem CID 177457386) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate
PubChem CID177457386
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate
SMILESCOC(=O)CCc1cccc(C)c1-n1cccn1
InChIInChI=1S/C14H16N2O2/c1-11-5-3-6-12(7-8-13(17)18-2)14(11)16-10-4-9-15-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyCHAPPJGAQUOQQO-UHFFFAOYSA-N
XLogP2.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate?
The IUPAC name of methyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate (CID 177457386) is methyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate.
What is the SMILES notation for methyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate?
The canonical SMILES for methyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate is COC(=O)CCc1cccc(C)c1-n1cccn1.
What is the InChIKey of methyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate?
The InChIKey is CHAPPJGAQUOQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11-5-3-6-12(7-8-13(17)18-2)14(11)16-10-4-9-15-16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of methyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate?
methyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate has a molecular weight of 244.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyl-2-pyrazol-1-ylphenyl)propanoate is sourced from PubChem (CID 177457386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).