1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

C23H28N6O2 — CID 110239744

About 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 110239744) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• PubChem CID: 110239744
• Molecular Formula: C23H28N6O2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.23
• IUPAC Name: 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• SMILES: Cc1cc(C)n(CCCC(=O)N2CCC(C(=O)c3cnn(-c4ccccc4)c3N)C2)n1
• InChI: InChI=1S/C23H28N6O2/c1-16-13-17(2)28(26-16)11-6-9-21(30)27-12-10-18(15-27)22(31)20-14-25-29(23(20)24)19-7-4-3-5-8-19/h3-5,7-8,13-14,18H,6,9-12,15,24H2,1-2H3
• InChIKey: GJISHMSJVFZUBY-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 99.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?

The IUPAC name of 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 110239744) is 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

What is the SMILES notation for 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?

The canonical SMILES for 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(CCCC(=O)N2CCC(C(=O)c3cnn(-c4ccccc4)c3N)C2)n1.

What is the InChIKey of 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?

The InChIKey is GJISHMSJVFZUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-16-13-17(2)28(26-16)11-6-9-21(30)27-12-10-18(15-27)22(31)20-14-25-29(23(20)24)19-7-4-3-5-8-19/h3-5,7-8,13-14,18H,6,9-12,15,24H2,1-2H3.

What are the key properties of 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?

1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 420.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 110239744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).