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

C28H32N4O4 — CID 55776539

IUPACmethyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)cc2)c1C
InChIInChI=1S/C28H32N4O4/c1-18-8-7-9-24(26(18)28(35)31-16-5-6-17-31)29-27(34)21-10-12-22(13-11-21)32-20(3)23(19(2)30-32)14-15-25(33)36-4/h7-13H,5-6,14-17H2,1-4H3,(H,29,34)
InChIKeyOWVKPJHTIMXIOT-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.39
Rot. Bonds7

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

methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate (PubChem CID 55776539) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
PubChem CID55776539
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Namemethyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)cc2)c1C
InChIInChI=1S/C28H32N4O4/c1-18-8-7-9-24(26(18)28(35)31-16-5-6-17-31)29-27(34)21-10-12-22(13-11-21)32-20(3)23(19(2)30-32)14-15-25(33)36-4/h7-13H,5-6,14-17H2,1-4H3,(H,29,34)
InChIKeyOWVKPJHTIMXIOT-UHFFFAOYSA-N
XLogP4.39
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate
CID 16561754
4-(3,5-dimethylpyrazol-1-yl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55715651
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784
methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46465185
methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
CID 55383468
4-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 47035979
methyl 3-[1-[4-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 55706159
methyl 3-[1-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 26312265
methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 44762562
methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 16561741
4-amino-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119715803

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate (CID 55776539) is methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)cc2)c1C.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The InChIKey is OWVKPJHTIMXIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-18-8-7-9-24(26(18)28(35)31-16-5-6-17-31)29-27(34)21-10-12-22(13-11-21)32-20(3)23(19(2)30-32)14-15-25(33)36-4/h7-13H,5-6,14-17H2,1-4H3,(H,29,34).
What are the key properties of methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate has a molecular weight of 488.59 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 55776539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).