methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate

C17H21N5O3 — CID 51104066

IUPACmethyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Nc3cn[nH]c3)C(C)C2)cc1
InChIInChI=1S/C17H21N5O3/c1-12-11-21(15-5-3-13(4-6-15)16(23)25-2)7-8-22(12)17(24)20-14-9-18-19-10-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,18,19)(H,20,24)
InChIKeyVLWPEOUWZBNLSJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.94
Rot. Bonds3

About methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate

methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate (PubChem CID 51104066) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
PubChem CID51104066
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Namemethyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Nc3cn[nH]c3)C(C)C2)cc1
InChIInChI=1S/C17H21N5O3/c1-12-11-21(15-5-3-13(4-6-15)16(23)25-2)7-8-22(12)17(24)20-14-9-18-19-10-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,18,19)(H,20,24)
InChIKeyVLWPEOUWZBNLSJ-UHFFFAOYSA-N
XLogP1.94
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate (CID 51104066) is methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)Nc3cn[nH]c3)C(C)C2)cc1.
What is the InChIKey of methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate?
The InChIKey is VLWPEOUWZBNLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12-11-21(15-5-3-13(4-6-15)16(23)25-2)7-8-22(12)17(24)20-14-9-18-19-10-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,18,19)(H,20,24).
What are the key properties of methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate?
methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate has a molecular weight of 343.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 51104066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).