methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate

C17H19N3O4 — CID 71810161

IUPACmethyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cc1
InChIInChI=1S/C17H19N3O4/c1-23-17(22)13-4-2-12(3-5-13)16(21)19-14-10-18-20(11-14)15-6-8-24-9-7-15/h2-5,10-11,15H,6-9H2,1H3,(H,19,21)
InChIKeyGTOQWHMYGDBRML-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.27
Rot. Bonds4

About methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate

methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate (PubChem CID 71810161) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate
PubChem CID71810161
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namemethyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cc1
InChIInChI=1S/C17H19N3O4/c1-23-17(22)13-4-2-12(3-5-13)16(21)19-14-10-18-20(11-14)15-6-8-24-9-7-15/h2-5,10-11,15H,6-9H2,1H3,(H,19,21)
InChIKeyGTOQWHMYGDBRML-UHFFFAOYSA-N
XLogP2.27
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate (CID 71810161) is methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cc1.
What is the InChIKey of methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate?
The InChIKey is GTOQWHMYGDBRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-23-17(22)13-4-2-12(3-5-13)16(21)19-14-10-18-20(11-14)15-6-8-24-9-7-15/h2-5,10-11,15H,6-9H2,1H3,(H,19,21).
What are the key properties of methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate?
methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate has a molecular weight of 329.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]benzoate is sourced from PubChem (CID 71810161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).