1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one

C21H28ClN3O2 — CID 53018218

About 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one

1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one (PubChem CID 53018218) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one
• PubChem CID: 53018218
• Molecular Formula: C21H28ClN3O2
• Molecular Weight: 389.93 g/mol
• Exact Mass: 389.19
• IUPAC Name: 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one
• SMILES: CCC(CC)C(=O)N1CCc2c(c(COCc3ccc(Cl)cc3)nn2C)C1
• InChI: InChI=1S/C21H28ClN3O2/c1-4-16(5-2)21(26)25-11-10-20-18(12-25)19(23-24(20)3)14-27-13-15-6-8-17(22)9-7-15/h6-9,16H,4-5,10-14H2,1-3H3
• InChIKey: WAWYNBDCOKEVTG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.93
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one?

The IUPAC name of 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one (CID 53018218) is 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one.

What is the SMILES notation for 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one?

The canonical SMILES for 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCc2c(c(COCc3ccc(Cl)cc3)nn2C)C1.

What is the InChIKey of 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one?

The InChIKey is WAWYNBDCOKEVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-4-16(5-2)21(26)25-11-10-20-18(12-25)19(23-24(20)3)14-27-13-15-6-8-17(22)9-7-15/h6-9,16H,4-5,10-14H2,1-3H3.

What are the key properties of 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one?

1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one has a molecular weight of 389.93 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 53018218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).