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

C25H35N5O4 — CID 55383418

IUPACmethyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
SMILESCCCNC(=O)CN1CCN(C(=O)c2ccc(-n3nc(C)c(CCC(=O)OC)c3C)cc2)CC1
InChIInChI=1S/C25H35N5O4/c1-5-12-26-23(31)17-28-13-15-29(16-14-28)25(33)20-6-8-21(9-7-20)30-19(3)22(18(2)27-30)10-11-24(32)34-4/h6-9H,5,10-17H2,1-4H3,(H,26,31)
InChIKeyXRWAGYVDASARJW-UHFFFAOYSA-N
MW469.59 g/mol
LogP1.88
Rot. Bonds9

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

methyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate (PubChem CID 55383418) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
PubChem CID55383418
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Namemethyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
SMILESCCCNC(=O)CN1CCN(C(=O)c2ccc(-n3nc(C)c(CCC(=O)OC)c3C)cc2)CC1
InChIInChI=1S/C25H35N5O4/c1-5-12-26-23(31)17-28-13-15-29(16-14-28)25(33)20-6-8-21(9-7-20)30-19(3)22(18(2)27-30)10-11-24(32)34-4/h6-9H,5,10-17H2,1-4H3,(H,26,31)
InChIKeyXRWAGYVDASARJW-UHFFFAOYSA-N
XLogP1.88
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
CID 55383468
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-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 9293084
methyl 3-[3,5-dimethyl-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 39965080
(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
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-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9470585
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-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate (CID 55383418) is methyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate is CCCNC(=O)CN1CCN(C(=O)c2ccc(-n3nc(C)c(CCC(=O)OC)c3C)cc2)CC1.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate?
The InChIKey is XRWAGYVDASARJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-5-12-26-23(31)17-28-13-15-29(16-14-28)25(33)20-6-8-21(9-7-20)30-19(3)22(18(2)27-30)10-11-24(32)34-4/h6-9H,5,10-17H2,1-4H3,(H,26,31).
What are the key properties of methyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate has a molecular weight of 469.59 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-[4-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 55383418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).