6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide

C26H34N6O3S — CID 90037409

About 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide

6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide (PubChem CID 90037409) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

• Compound Name: 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
• PubChem CID: 90037409
• Molecular Formula: C26H34N6O3S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.24
• IUPAC Name: 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
• SMILES: CC1(C)CCc2c(C(=O)Nc3cnn(C(c4ccccc4)C4CCN(S(C)(=O)=O)CC4)c3)n[nH]c2C1
• InChI: InChI=1S/C26H34N6O3S/c1-26(2)12-9-21-22(15-26)29-30-23(21)25(33)28-20-16-27-32(17-20)24(18-7-5-4-6-8-18)19-10-13-31(14-11-19)36(3,34)35/h4-8,16-17,19,24H,9-15H2,1-3H3,(H,28,33)(H,29,30)
• InChIKey: WVLWPKJPQYEMSQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?

The IUPAC name of 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide (CID 90037409) is 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide.

What is the SMILES notation for 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?

The canonical SMILES for 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide is CC1(C)CCc2c(C(=O)Nc3cnn(C(c4ccccc4)C4CCN(S(C)(=O)=O)CC4)c3)n[nH]c2C1.

What is the InChIKey of 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?

The InChIKey is WVLWPKJPQYEMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-26(2)12-9-21-22(15-26)29-30-23(21)25(33)28-20-16-27-32(17-20)24(18-7-5-4-6-8-18)19-10-13-31(14-11-19)36(3,34)35/h4-8,16-17,19,24H,9-15H2,1-3H3,(H,28,33)(H,29,30).

What are the key properties of 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?

6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 90037409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).