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

C24H32N4O4 — CID 55383468

IUPACmethyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCN(C(=O)C(C)C)CC3)cc2)c1C
InChIInChI=1S/C24H32N4O4/c1-16(2)23(30)26-12-14-27(15-13-26)24(31)19-6-8-20(9-7-19)28-18(4)21(17(3)25-28)10-11-22(29)32-5/h6-9,16H,10-15H2,1-5H3
InChIKeyLVICHZJYBDABRM-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.54
Rot. Bonds6

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

methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate (PubChem CID 55383468) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
PubChem CID55383468
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Namemethyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCN(C(=O)C(C)C)CC3)cc2)c1C
InChIInChI=1S/C24H32N4O4/c1-16(2)23(30)26-12-14-27(15-13-26)24(31)19-6-8-20(9-7-19)28-18(4)21(17(3)25-28)10-11-22(29)32-5/h6-9,16H,10-15H2,1-5H3
InChIKeyLVICHZJYBDABRM-UHFFFAOYSA-N
XLogP2.54
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 6734205
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-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9470585
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-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784
methyl 3-[1-[4-[dicyclopropylmethyl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 49343257

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate (CID 55383468) is methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCN(C(=O)C(C)C)CC3)cc2)c1C.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate?
The InChIKey is LVICHZJYBDABRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-16(2)23(30)26-12-14-27(15-13-26)24(31)19-6-8-20(9-7-19)28-18(4)21(17(3)25-28)10-11-22(29)32-5/h6-9,16H,10-15H2,1-5H3.
What are the key properties of methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate has a molecular weight of 440.54 g/mol, XLogP of 2.54, 6 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-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 55383468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).