[phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate

C19H19N3O2 — CID 86863170

IUPAC[phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate
SMILESCn1cc(CCC(=O)OC(c2ccccc2)c2ccncc2)cn1
InChIInChI=1S/C19H19N3O2/c1-22-14-15(13-21-22)7-8-18(23)24-19(16-5-3-2-4-6-16)17-9-11-20-12-10-17/h2-6,9-14,19H,7-8H2,1H3
InChIKeyHZEMRKHBBGJLSA-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.08
Rot. Bonds6

About [phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate

[phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate (PubChem CID 86863170) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is [phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate
PubChem CID86863170
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name[phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate
SMILESCn1cc(CCC(=O)OC(c2ccccc2)c2ccncc2)cn1
InChIInChI=1S/C19H19N3O2/c1-22-14-15(13-21-22)7-8-18(23)24-19(16-5-3-2-4-6-16)17-9-11-20-12-10-17/h2-6,9-14,19H,7-8H2,1H3
InChIKeyHZEMRKHBBGJLSA-UHFFFAOYSA-N
XLogP3.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of [phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate (CID 86863170) is [phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate.
What is the SMILES notation for [phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for [phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate is Cn1cc(CCC(=O)OC(c2ccccc2)c2ccncc2)cn1.
What is the InChIKey of [phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is HZEMRKHBBGJLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-22-14-15(13-21-22)7-8-18(23)24-19(16-5-3-2-4-6-16)17-9-11-20-12-10-17/h2-6,9-14,19H,7-8H2,1H3.
What are the key properties of [phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate?
[phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 321.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(pyridin-4-yl)methyl] 3-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 86863170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).