ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate

C24H28N2O2 — CID 123627119

IUPACethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2ccc(-n3ccc(C)n3)c(C(C)C)c2)c1
InChIInChI=1S/C24H28N2O2/c1-5-28-24(27)12-9-19-7-6-8-20(15-19)21-10-11-23(22(16-21)17(2)3)26-14-13-18(4)25-26/h6-8,10-11,13-17H,5,9,12H2,1-4H3
InChIKeyUGTPYCDDIHTVSO-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.47
Rot. Bonds7

About ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate

ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate (PubChem CID 123627119) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate
PubChem CID123627119
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Nameethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2ccc(-n3ccc(C)n3)c(C(C)C)c2)c1
InChIInChI=1S/C24H28N2O2/c1-5-28-24(27)12-9-19-7-6-8-20(15-19)21-10-11-23(22(16-21)17(2)3)26-14-13-18(4)25-26/h6-8,10-11,13-17H,5,9,12H2,1-4H3
InChIKeyUGTPYCDDIHTVSO-UHFFFAOYSA-N
XLogP5.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate (CID 123627119) is ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate is CCOC(=O)CCc1cccc(-c2ccc(-n3ccc(C)n3)c(C(C)C)c2)c1.
What is the InChIKey of ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate?
The InChIKey is UGTPYCDDIHTVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-5-28-24(27)12-9-19-7-6-8-20(15-19)21-10-11-23(22(16-21)17(2)3)26-14-13-18(4)25-26/h6-8,10-11,13-17H,5,9,12H2,1-4H3.
What are the key properties of ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate?
ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate has a molecular weight of 376.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate is sourced from PubChem (CID 123627119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).