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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Related Compounds

ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate
CID 142314652
ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 140669325
3-methyl-1-[4-(3-methylidenehexyl)-2-propan-2-ylphenyl]pyrazole
CID 146207541
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole
CID 126760428
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
8-[2-amino-6-[1-[5-(3-ethoxy-3-oxopropyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 135323485
ethyl 3-[4-hydroxy-3-(3-propylphenyl)phenyl]propanoate
CID 166450114
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate
CID 118307612
1-[4-(3,4-difluorophenyl)-2-hexan-3-ylphenyl]-3-methylpyrazole
CID 134401299

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).