ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate

C33H37N5O2 — CID 142797750

About ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 142797750) has the molecular formula C33H37N5O2 and a molecular weight of 535.69 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate
• PubChem CID: 142797750
• Molecular Formula: C33H37N5O2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.29
• IUPAC Name: ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cc(-c3cccc4c3C(Nc3ccc(C5CCNCC5)cc3C)CC4)ccn2)c1C
• InChI: InChI=1S/C33H37N5O2/c1-4-40-33(39)28-20-36-38(22(28)3)31-19-26(14-17-35-31)27-7-5-6-24-8-11-30(32(24)27)37-29-10-9-25(18-21(29)2)23-12-15-34-16-13-23/h5-7,9-10,14,17-20,23,30,34,37H,4,8,11-13,15-16H2,1-3H3
• InChIKey: UOUXFIIBEMETGE-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate (CID 142797750) is ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(-c3cccc4c3C(Nc3ccc(C5CCNCC5)cc3C)CC4)ccn2)c1C.

What is the InChIKey of ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The InChIKey is UOUXFIIBEMETGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2/c1-4-40-33(39)28-20-36-38(22(28)3)31-19-26(14-17-35-31)27-7-5-6-24-8-11-30(32(24)27)37-29-10-9-25(18-21(29)2)23-12-15-34-16-13-23/h5-7,9-10,14,17-20,23,30,34,37H,4,8,11-13,15-16H2,1-3H3.

What are the key properties of ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 535.69 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 142797750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).