2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate

C21H19N4O5- — CID 7211176

IUPAC2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate
SMILESCCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)c2ccccc2C(=O)[O-])c1C
InChIInChI=1S/C21H20N4O5/c1-4-30-21(29)17-12(2)24-25(13(17)3)18-16(10-7-11-22-18)23-19(26)14-8-5-6-9-15(14)20(27)28/h5-11H,4H2,1-3H3,(H,23,26)(H,27,28)/p-1
InChIKeyVREQXLQKCLXXIV-UHFFFAOYSA-M
MW407.41 g/mol
LogP1.68
Rot. Bonds6

About 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate

2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate (PubChem CID 7211176) has the molecular formula C21H19N4O5- and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate.

Molecular Properties

Compound Name2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate
PubChem CID7211176
Molecular FormulaC21H19N4O5-
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate
SMILESCCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)c2ccccc2C(=O)[O-])c1C
InChIInChI=1S/C21H20N4O5/c1-4-30-21(29)17-12(2)24-25(13(17)3)18-16(10-7-11-22-18)23-19(26)14-8-5-6-9-15(14)20(27)28/h5-11H,4H2,1-3H3,(H,23,26)(H,27,28)/p-1
InChIKeyVREQXLQKCLXXIV-UHFFFAOYSA-M
XLogP1.68
TPSA126.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate?
The IUPAC name of 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate (CID 7211176) is 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate.
What is the SMILES notation for 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate?
The canonical SMILES for 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate is CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)c2ccccc2C(=O)[O-])c1C.
What is the InChIKey of 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate?
The InChIKey is VREQXLQKCLXXIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N4O5/c1-4-30-21(29)17-12(2)24-25(13(17)3)18-16(10-7-11-22-18)23-19(26)14-8-5-6-9-15(14)20(27)28/h5-11H,4H2,1-3H3,(H,23,26)(H,27,28)/p-1.
What are the key properties of 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate?
2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate has a molecular weight of 407.41 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate is sourced from PubChem (CID 7211176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).