1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

C20H23N5O5 — CID 19502336

About 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19502336) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
• PubChem CID: 19502336
• Molecular Formula: C20H23N5O5
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.17
• IUPAC Name: 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
• SMILES: COc1ccc(Cn2nc(C)c(NC(=O)Cn3ccc(C(=O)O)n3)c2C)cc1OC
• InChI: InChI=1S/C20H23N5O5/c1-12-19(21-18(26)11-24-8-7-15(23-24)20(27)28)13(2)25(22-12)10-14-5-6-16(29-3)17(9-14)30-4/h5-9H,10-11H2,1-4H3,(H,21,26)(H,27,28)
• InChIKey: ORAQQLIXQIBXBJ-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 120.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19502336) is 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is COc1ccc(Cn2nc(C)c(NC(=O)Cn3ccc(C(=O)O)n3)c2C)cc1OC.

What is the InChIKey of 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?

The InChIKey is ORAQQLIXQIBXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-12-19(21-18(26)11-24-8-7-15(23-24)20(27)28)13(2)25(22-12)10-14-5-6-16(29-3)17(9-14)30-4/h5-9H,10-11H2,1-4H3,(H,21,26)(H,27,28).

What are the key properties of 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?

1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19502336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).