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

C21H20N4O5 — CID 2740954

IUPAC2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid
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)
InChIKeyVREQXLQKCLXXIV-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.01
Rot. Bonds6

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

2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid (PubChem CID 2740954) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid
PubChem CID2740954
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid
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)
InChIKeyVREQXLQKCLXXIV-UHFFFAOYSA-N
XLogP3.01
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]benzoic acid?
The IUPAC name of 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid (CID 2740954) is 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid 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]benzoic acid?
The InChIKey is VREQXLQKCLXXIV-UHFFFAOYSA-N. 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).
What are the key properties of 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid?
2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 408.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2740954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).