[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone

C14H18F3N3O3 — CID 166281847

IUPAC[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone
SMILESO=C(C1CC(OC(F)(F)F)C1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)23-12-4-9(5-12)13(22)19-2-1-3-20-11(7-19)6-10(8-21)18-20/h6,9,12,21H,1-5,7-8H2
InChIKeySLKHRTCUAQORAV-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.42
Rot. Bonds3

About [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone

[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone (PubChem CID 166281847) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone
PubChem CID166281847
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone
SMILESO=C(C1CC(OC(F)(F)F)C1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)23-12-4-9(5-12)13(22)19-2-1-3-20-11(7-19)6-10(8-21)18-20/h6,9,12,21H,1-5,7-8H2
InChIKeySLKHRTCUAQORAV-UHFFFAOYSA-N
XLogP1.42
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone?
The IUPAC name of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone (CID 166281847) is [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone is O=C(C1CC(OC(F)(F)F)C1)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone?
The InChIKey is SLKHRTCUAQORAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c15-14(16,17)23-12-4-9(5-12)13(22)19-2-1-3-20-11(7-19)6-10(8-21)18-20/h6,9,12,21H,1-5,7-8H2.
What are the key properties of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone?
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone has a molecular weight of 333.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone is sourced from PubChem (CID 166281847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).