3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile

C20H24N6O2 — CID 146093541

About 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile

3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 146093541) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
• PubChem CID: 146093541
• Molecular Formula: C20H24N6O2
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.20
• IUPAC Name: 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
• SMILES: C[C@@H]1Cc2c(nn(C)c2C(=O)N2CCN(c3cnccc3C#N)CC2)[C@H](C)O1
• InChI: InChI=1S/C20H24N6O2/c1-13-10-16-18(14(2)28-13)23-24(3)19(16)20(27)26-8-6-25(7-9-26)17-12-22-5-4-15(17)11-21/h4-5,12-14H,6-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: YKZYNIFJKYWZBV-KGLIPLIRSA-N
• XLogP: 1.67
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?

The IUPAC name of 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 146093541) is 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile.

What is the SMILES notation for 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?

The canonical SMILES for 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile is C[C@@H]1Cc2c(nn(C)c2C(=O)N2CCN(c3cnccc3C#N)CC2)[C@H](C)O1.

What is the InChIKey of 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?

The InChIKey is YKZYNIFJKYWZBV-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-13-10-16-18(14(2)28-13)23-24(3)19(16)20(27)26-8-6-25(7-9-26)17-12-22-5-4-15(17)11-21/h4-5,12-14H,6-10H2,1-3H3/t13-,14+/m1/s1.

What are the key properties of 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?

3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 380.45 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 146093541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).