1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C16H17F3N4O3 — CID 91797989

IUPAC1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H17F3N4O3/c17-16(18,19)11-2-3-14(25)22(7-11)9-15(26)21-4-1-5-23-13(8-21)6-12(10-24)20-23/h2-3,6-7,24H,1,4-5,8-10H2
InChIKeyGICUGBBXSZULSV-UHFFFAOYSA-N
MW370.33 g/mol
LogP0.99
Rot. Bonds3

About 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 91797989) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID91797989
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H17F3N4O3/c17-16(18,19)11-2-3-14(25)22(7-11)9-15(26)21-4-1-5-23-13(8-21)6-12(10-24)20-23/h2-3,6-7,24H,1,4-5,8-10H2
InChIKeyGICUGBBXSZULSV-UHFFFAOYSA-N
XLogP0.99
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 91797989) is 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is GICUGBBXSZULSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c17-16(18,19)11-2-3-14(25)22(7-11)9-15(26)21-4-1-5-23-13(8-21)6-12(10-24)20-23/h2-3,6-7,24H,1,4-5,8-10H2.
What are the key properties of 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 370.33 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 91797989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).