3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile

C21H24N4O3 — CID 146100323

About 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile

3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile (PubChem CID 146100323) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile
• PubChem CID: 146100323
• Molecular Formula: C21H24N4O3
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.18
• IUPAC Name: 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile
• SMILES: CCn1nc2c(c1C(=O)N1CC(Oc3cccc(C#N)c3)C1)C[C@H](C)O[C@@H]2C
• InChI: InChI=1S/C21H24N4O3/c1-4-25-20(18-8-13(2)27-14(3)19(18)23-25)21(26)24-11-17(12-24)28-16-7-5-6-15(9-16)10-22/h5-7,9,13-14,17H,4,8,11-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: RGNMWKTWBQHHQE-UONOGXRCSA-N
• XLogP: 2.70
• TPSA: 80.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile?

The IUPAC name of 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile (CID 146100323) is 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile.

What is the SMILES notation for 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile?

The canonical SMILES for 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile is CCn1nc2c(c1C(=O)N1CC(Oc3cccc(C#N)c3)C1)C[C@H](C)O[C@@H]2C.

What is the InChIKey of 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile?

The InChIKey is RGNMWKTWBQHHQE-UONOGXRCSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-25-20(18-8-13(2)27-14(3)19(18)23-25)21(26)24-11-17(12-24)28-16-7-5-6-15(9-16)10-22/h5-7,9,13-14,17H,4,8,11-12H2,1-3H3/t13-,14+/m0/s1.

What are the key properties of 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile?

3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile has a molecular weight of 380.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 146100323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).