methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate

C17H22N4O3 — CID 2954494

IUPACmethyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate
SMILESCCn1cc(C(C)NC(=O)Nc2ccccc2C(=O)OC)c(C)n1
InChIInChI=1S/C17H22N4O3/c1-5-21-10-14(12(3)20-21)11(2)18-17(23)19-15-9-7-6-8-13(15)16(22)24-4/h6-11H,5H2,1-4H3,(H2,18,19,23)
InChIKeyMACPLJGPQURFIW-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.88
Rot. Bonds5

About methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate

methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate (PubChem CID 2954494) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate
PubChem CID2954494
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Namemethyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate
SMILESCCn1cc(C(C)NC(=O)Nc2ccccc2C(=O)OC)c(C)n1
InChIInChI=1S/C17H22N4O3/c1-5-21-10-14(12(3)20-21)11(2)18-17(23)19-15-9-7-6-8-13(15)16(22)24-4/h6-11H,5H2,1-4H3,(H2,18,19,23)
InChIKeyMACPLJGPQURFIW-UHFFFAOYSA-N
XLogP2.88
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate (CID 2954494) is methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate is CCn1cc(C(C)NC(=O)Nc2ccccc2C(=O)OC)c(C)n1.
What is the InChIKey of methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate?
The InChIKey is MACPLJGPQURFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-5-21-10-14(12(3)20-21)11(2)18-17(23)19-15-9-7-6-8-13(15)16(22)24-4/h6-11H,5H2,1-4H3,(H2,18,19,23).
What are the key properties of methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate?
methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate has a molecular weight of 330.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 2954494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).