methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate

C18H22N4O3 — CID 95595698

IUPACmethyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Cn3cccn3)[C@H](C)C2)cc1
InChIInChI=1S/C18H22N4O3/c1-14-12-20(16-6-4-15(5-7-16)18(24)25-2)10-11-22(14)17(23)13-21-9-3-8-19-21/h3-9,14H,10-13H2,1-2H3/t14-/m1/s1
InChIKeyAWDMEAJLUUXBTD-CQSZACIVSA-N
MW342.40 g/mol
LogP1.41
Rot. Bonds4

About methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate

methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate (PubChem CID 95595698) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate
PubChem CID95595698
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Cn3cccn3)[C@H](C)C2)cc1
InChIInChI=1S/C18H22N4O3/c1-14-12-20(16-6-4-15(5-7-16)18(24)25-2)10-11-22(14)17(23)13-21-9-3-8-19-21/h3-9,14H,10-13H2,1-2H3/t14-/m1/s1
InChIKeyAWDMEAJLUUXBTD-CQSZACIVSA-N
XLogP1.41
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
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methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate
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methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299206
methyl 4-[(3S)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299207
methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
CID 51104012
methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate
CID 166335484
1-[(2R)-2-methyl-4-phenylpiperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 95549415
methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate
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methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
CID 51131028
methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
CID 51104066
1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone
CID 118396244
methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate
CID 86876273

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate (CID 95595698) is methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)Cn3cccn3)[C@H](C)C2)cc1.
What is the InChIKey of methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate?
The InChIKey is AWDMEAJLUUXBTD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-14-12-20(16-6-4-15(5-7-16)18(24)25-2)10-11-22(14)17(23)13-21-9-3-8-19-21/h3-9,14H,10-13H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate?
methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate has a molecular weight of 342.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 95595698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).