2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C18H29F3N4O — CID 56897886

IUPAC2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCCOC1CCN(Cc2cc3n(n2)CCCN(CCC(F)(F)F)C3)CC1
InChIInChI=1S/C18H29F3N4O/c1-2-26-17-4-9-24(10-5-17)13-15-12-16-14-23(11-6-18(19,20)21)7-3-8-25(16)22-15/h12,17H,2-11,13-14H2,1H3
InChIKeyOTSUNKZPBADMNH-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.04
Rot. Bonds6

About 2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 56897886) has the molecular formula C18H29F3N4O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID56897886
Molecular FormulaC18H29F3N4O
Molecular Weight374.45 g/mol
Exact Mass374.23
IUPAC Name2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCCOC1CCN(Cc2cc3n(n2)CCCN(CCC(F)(F)F)C3)CC1
InChIInChI=1S/C18H29F3N4O/c1-2-26-17-4-9-24(10-5-17)13-15-12-16-14-23(11-6-18(19,20)21)7-3-8-25(16)22-15/h12,17H,2-11,13-14H2,1H3
InChIKeyOTSUNKZPBADMNH-UHFFFAOYSA-N
XLogP3.04
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 56897886) is 2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is CCOC1CCN(Cc2cc3n(n2)CCCN(CCC(F)(F)F)C3)CC1.
What is the InChIKey of 2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is OTSUNKZPBADMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4O/c1-2-26-17-4-9-24(10-5-17)13-15-12-16-14-23(11-6-18(19,20)21)7-3-8-25(16)22-15/h12,17H,2-11,13-14H2,1H3.
What are the key properties of 2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 374.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxypiperidin-1-yl)methyl]-5-(3,3,3-trifluoropropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56897886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).