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

C24H33N5O4 — CID 123209881

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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Related Compounds

(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118521793
tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 66996784
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
CID 68809634
1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone
CID 90047635
(2S,4S)-4-(4-benzylpiperazin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129319696
[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 171380701
(2S,4S)-4-(azetidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 155904953
[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 123442393
(5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone
CID 158896947
(2S,4S)-4-indol-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67506044
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid
CID 95387046
[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 22028937

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).