methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate

C26H31N3O4 — CID 46637891

IUPACmethyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N(C)CCOc3ccccc3C)cc2)c1C
InChIInChI=1S/C26H31N3O4/c1-18-8-6-7-9-24(18)33-17-16-28(4)26(31)21-10-12-22(13-11-21)29-20(3)23(19(2)27-29)14-15-25(30)32-5/h6-13H,14-17H2,1-5H3
InChIKeyXRHKZQLKVXCUNQ-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.05
Rot. Bonds9

About methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate

methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate (PubChem CID 46637891) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
PubChem CID46637891
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namemethyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N(C)CCOc3ccccc3C)cc2)c1C
InChIInChI=1S/C26H31N3O4/c1-18-8-6-7-9-24(18)33-17-16-28(4)26(31)21-10-12-22(13-11-21)29-20(3)23(19(2)27-29)14-15-25(30)32-5/h6-13H,14-17H2,1-5H3
InChIKeyXRHKZQLKVXCUNQ-UHFFFAOYSA-N
XLogP4.05
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3,5-dimethyl-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 39965080
methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 78809091
methyl 3-[1-[4-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
methyl 3-[1-[4-[dicyclopropylmethyl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 49343257
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 9065250
4-(acetamidomethyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 18120176
methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46566229
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784
methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 16561741
methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9470585
methyl 3-[methyl-(4-pyrrol-1-ylbenzoyl)amino]propanoate
CID 61031076
methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate (CID 46637891) is methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N(C)CCOc3ccccc3C)cc2)c1C.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The InChIKey is XRHKZQLKVXCUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-8-6-7-9-24(18)33-17-16-28(4)26(31)21-10-12-22(13-11-21)29-20(3)23(19(2)27-29)14-15-25(30)32-5/h6-13H,14-17H2,1-5H3.
What are the key properties of methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate has a molecular weight of 449.55 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 46637891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).