1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

C16H23N5O3 — CID 19621899

About 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19621899) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
• PubChem CID: 19621899
• Molecular Formula: C16H23N5O3
• Molecular Weight: 333.39 g/mol
• Exact Mass: 333.18
• IUPAC Name: 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
• SMILES: CCn1nc(C)c(CN(C)C(=O)CCn2ccc(C(=O)O)n2)c1C
• InChI: InChI=1S/C16H23N5O3/c1-5-21-12(3)13(11(2)17-21)10-19(4)15(22)7-9-20-8-6-14(18-20)16(23)24/h6,8H,5,7,9-10H2,1-4H3,(H,23,24)
• InChIKey: MBSUNGHYRSXARF-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.39
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19621899) is 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is CCn1nc(C)c(CN(C)C(=O)CCn2ccc(C(=O)O)n2)c1C.

What is the InChIKey of 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?

The InChIKey is MBSUNGHYRSXARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-5-21-12(3)13(11(2)17-21)10-19(4)15(22)7-9-20-8-6-14(18-20)16(23)24/h6,8H,5,7,9-10H2,1-4H3,(H,23,24).

What are the key properties of 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?

1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19621899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).