N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide

C24H29FN6O2 — CID 20915404

About N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide

N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide (PubChem CID 20915404) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide
• PubChem CID: 20915404
• Molecular Formula: C24H29FN6O2
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.23
• IUPAC Name: N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide
• SMILES: CN(C)CCNC(=O)C1CCCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)C1
• InChI: InChI=1S/C24H29FN6O2/c1-28(2)15-11-26-22(32)18-6-5-14-30(17-18)24(33)21-16-27-31(20-9-7-19(25)8-10-20)23(21)29-12-3-4-13-29/h3-4,7-10,12-13,16,18H,5-6,11,14-15,17H2,1-2H3,(H,26,32)
• InChIKey: VBHXDAZHLIVRCE-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide (CID 20915404) is N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide is CN(C)CCNC(=O)C1CCCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)C1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide?

The InChIKey is VBHXDAZHLIVRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-28(2)15-11-26-22(32)18-6-5-14-30(17-18)24(33)21-16-27-31(20-9-7-19(25)8-10-20)23(21)29-12-3-4-13-29/h3-4,7-10,12-13,16,18H,5-6,11,14-15,17H2,1-2H3,(H,26,32).

What are the key properties of N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide?

N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 20915404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).