ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate

C16H20N4O3 — CID 971212

IUPACethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccn(CC)n2)cc1
InChIInChI=1S/C16H20N4O3/c1-3-20-10-9-14(19-20)11-17-16(22)18-13-7-5-12(6-8-13)15(21)23-4-2/h5-10H,3-4,11H2,1-2H3,(H2,17,18,22)
InChIKeyRDYZYHINIFZYHT-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.40
Rot. Bonds6

About ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate

ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate (PubChem CID 971212) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate
PubChem CID971212
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccn(CC)n2)cc1
InChIInChI=1S/C16H20N4O3/c1-3-20-10-9-14(19-20)11-17-16(22)18-13-7-5-12(6-8-13)15(21)23-4-2/h5-10H,3-4,11H2,1-2H3,(H2,17,18,22)
InChIKeyRDYZYHINIFZYHT-UHFFFAOYSA-N
XLogP2.40
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate (CID 971212) is ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCc2ccn(CC)n2)cc1.
What is the InChIKey of ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate?
The InChIKey is RDYZYHINIFZYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-3-20-10-9-14(19-20)11-17-16(22)18-13-7-5-12(6-8-13)15(21)23-4-2/h5-10H,3-4,11H2,1-2H3,(H2,17,18,22).
What are the key properties of ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate?
ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate has a molecular weight of 316.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-ethylpyrazol-3-yl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 971212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).