methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

C28H30N4O3 — CID 6734205

IUPACmethyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCC(C#N)(c4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C28H30N4O3/c1-20-25(13-14-26(33)35-3)21(2)32(30-20)24-11-9-22(10-12-24)27(34)31-17-15-28(19-29,16-18-31)23-7-5-4-6-8-23/h4-12H,13-18H2,1-3H3
InChIKeyHUYONOLHULBQJN-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.29
Rot. Bonds6

About methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 6734205) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID6734205
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Namemethyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCC(C#N)(c4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C28H30N4O3/c1-20-25(13-14-26(33)35-3)21(2)32(30-20)24-11-9-22(10-12-24)27(34)31-17-15-28(19-29,16-18-31)23-7-5-4-6-8-23/h4-12H,13-18H2,1-3H3
InChIKeyHUYONOLHULBQJN-UHFFFAOYSA-N
XLogP4.29
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 44762562
methyl 3-[1-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 44762522
methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
CID 55383468
methyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
CID 55383418
methyl 3-[3,5-dimethyl-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 39965080
methyl 3-[1-[4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 55429064
methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 55776539
methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 18275290
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 9065250
methyl 3-[1-[4-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119185561
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 6734205) is methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCC(C#N)(c4ccccc4)CC3)cc2)c1C.
What is the InChIKey of methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is HUYONOLHULBQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-20-25(13-14-26(33)35-3)21(2)32(30-20)24-11-9-22(10-12-24)27(34)31-17-15-28(19-29,16-18-31)23-7-5-4-6-8-23/h4-12H,13-18H2,1-3H3.
What are the key properties of methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 470.57 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 6734205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).