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

C27H31N3O4 — CID 44762562

IUPACmethyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCC(O)(c4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C27H31N3O4/c1-19-24(13-14-25(31)34-3)20(2)30(28-19)23-11-9-21(10-12-23)26(32)29-17-15-27(33,16-18-29)22-7-5-4-6-8-22/h4-12,33H,13-18H2,1-3H3
InChIKeyQGJXRFALWKLXDY-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.72
Rot. Bonds6

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

methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 44762562) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID44762562
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namemethyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCC(O)(c4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C27H31N3O4/c1-19-24(13-14-25(31)34-3)20(2)30(28-19)23-11-9-21(10-12-23)26(32)29-17-15-27(33,16-18-29)22-7-5-4-6-8-22/h4-12,33H,13-18H2,1-3H3
InChIKeyQGJXRFALWKLXDY-UHFFFAOYSA-N
XLogP3.72
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 6734205
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
1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 74231837
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 44762562) is methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCC(O)(c4ccccc4)CC3)cc2)c1C.
What is the InChIKey of methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is QGJXRFALWKLXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-19-24(13-14-25(31)34-3)20(2)30(28-19)23-11-9-21(10-12-23)26(32)29-17-15-27(33,16-18-29)22-7-5-4-6-8-22/h4-12,33H,13-18H2,1-3H3.
What are the key properties of methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 461.56 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 44762562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).