1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C23H27F3N4O6 — CID 123989949

IUPAC1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)C1CN(c2c(C(=O)O)c(C(F)(F)F)nn2Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27F3N4O6/c1-22(2,3)36-21(34)29-11-10-28(13-15(29)20(33)35-4)18-16(19(31)32)17(23(24,25)26)27-30(18)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,31,32)
InChIKeyBILRACIABKWUQX-UHFFFAOYSA-N
MW512.49 g/mol
LogP3.25
Rot. Bonds5

About 1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 123989949) has the molecular formula C23H27F3N4O6 and a molecular weight of 512.49 g/mol. Its IUPAC name is 1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID123989949
Molecular FormulaC23H27F3N4O6
Molecular Weight512.49 g/mol
Exact Mass512.19
IUPAC Name1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)C1CN(c2c(C(=O)O)c(C(F)(F)F)nn2Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27F3N4O6/c1-22(2,3)36-21(34)29-11-10-28(13-15(29)20(33)35-4)18-16(19(31)32)17(23(24,25)26)27-30(18)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,31,32)
InChIKeyBILRACIABKWUQX-UHFFFAOYSA-N
XLogP3.25
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 123989949) is 1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is COC(=O)C1CN(c2c(C(=O)O)c(C(F)(F)F)nn2Cc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is BILRACIABKWUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O6/c1-22(2,3)36-21(34)29-11-10-28(13-15(29)20(33)35-4)18-16(19(31)32)17(23(24,25)26)27-30(18)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,31,32).
What are the key properties of 1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 512.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 123989949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).