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4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C24H33N5O4 — CID 123209881

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2CCN(C3CC(C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C24H33N5O4/c1-17-14-21(29(25-17)18-8-6-5-7-9-18)27-12-10-26(11-13-27)19-15-20(22(30)31)28(16-19)23(32)33-24(2,3)4/h5-9,14,19-20H,10-13,15-16H2,1-4H3,(H,30,31)
InChIKeyMUJPYBZGXSPVDF-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.77
Rot. Bonds4

About 4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 123209881) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID123209881
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2CCN(C3CC(C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C24H33N5O4/c1-17-14-21(29(25-17)18-8-6-5-7-9-18)27-12-10-26(11-13-27)19-15-20(22(30)31)28(16-19)23(32)33-24(2,3)4/h5-9,14,19-20H,10-13,15-16H2,1-4H3,(H,30,31)
InChIKeyMUJPYBZGXSPVDF-UHFFFAOYSA-N
XLogP2.77
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 123209881) is 4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is Cc1cc(N2CCN(C3CC(C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1.
What is the InChIKey of 4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MUJPYBZGXSPVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-17-14-21(29(25-17)18-8-6-5-7-9-18)27-12-10-26(11-13-27)19-15-20(22(30)31)28(16-19)23(32)33-24(2,3)4/h5-9,14,19-20H,10-13,15-16H2,1-4H3,(H,30,31).
What are the key properties of 4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123209881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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