methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate

C20H27N5O3 — CID 71931745

IUPACmethyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)CCN1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C20H27N5O3/c1-28-20(27)14-21-19(26)7-8-23-9-11-24(12-10-23)15-17-13-22-25(16-17)18-5-3-2-4-6-18/h2-6,13,16H,7-12,14-15H2,1H3,(H,21,26)
InChIKeyAKDIFSMLQCBBNG-UHFFFAOYSA-N
MW385.47 g/mol
LogP0.67
Rot. Bonds8

About methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate

methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate (PubChem CID 71931745) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate
PubChem CID71931745
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Namemethyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)CCN1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C20H27N5O3/c1-28-20(27)14-21-19(26)7-8-23-9-11-24(12-10-23)15-17-13-22-25(16-17)18-5-3-2-4-6-18/h2-6,13,16H,7-12,14-15H2,1H3,(H,21,26)
InChIKeyAKDIFSMLQCBBNG-UHFFFAOYSA-N
XLogP0.67
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
CID 43565278
N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 46602126
N-[1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 71932804
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 97089117
2-phenylmethoxy-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 86955131
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 39302351
1-methyl-4-[[1-(4-phenylphenyl)pyrazol-4-yl]methyl]piperazine
CID 126605115
3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 75524878
N-ethyl-2-[4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazin-1-yl]acetamide
CID 55567246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate?
The IUPAC name of methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate (CID 71931745) is methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate.
What is the SMILES notation for methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate?
The canonical SMILES for methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate is COC(=O)CNC(=O)CCN1CCN(Cc2cnn(-c3ccccc3)c2)CC1.
What is the InChIKey of methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate?
The InChIKey is AKDIFSMLQCBBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-28-20(27)14-21-19(26)7-8-23-9-11-24(12-10-23)15-17-13-22-25(16-17)18-5-3-2-4-6-18/h2-6,13,16H,7-12,14-15H2,1H3,(H,21,26).
What are the key properties of methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate?
methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate has a molecular weight of 385.47 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate is sourced from PubChem (CID 71931745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).