4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one

C13H18F3N3O2 — CID 90648288

IUPAC4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
SMILESCC(O)c1cc2n(n1)CCCN(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C13H18F3N3O2/c1-9(20)11-7-10-8-18(5-2-6-19(10)17-11)12(21)3-4-13(14,15)16/h7,9,20H,2-6,8H2,1H3
InChIKeyBPMCGTASEDUBQG-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.01
Rot. Bonds3

About 4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one

4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one (PubChem CID 90648288) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
PubChem CID90648288
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
SMILESCC(O)c1cc2n(n1)CCCN(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C13H18F3N3O2/c1-9(20)11-7-10-8-18(5-2-6-19(10)17-11)12(21)3-4-13(14,15)16/h7,9,20H,2-6,8H2,1H3
InChIKeyBPMCGTASEDUBQG-UHFFFAOYSA-N
XLogP2.01
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-{5-[(4-Methyl-1,4-diazepan-1-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}ethanol
CID 90648619
1-{3-[2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one
CID 91767937
1-{2-[2-(1-hydroxyethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]ethyl}-1,3-dihydro-2H-imidazol-2-one
CID 91773915
5-{[2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}-1,2-dimethylpyridin-4(1H)-one
CID 91779447
(1-methyl-1H-pyrazol-5-yl)[5-(4,4,4-trifluorobutanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91766173
1-{2-[2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2(1H)-one
CID 91797989
4,4,4-trifluoro-1-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
CID 100029473
4,4,4-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
CID 100029476
4,4,4-trifluoro-1-[2-[(R)-hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
CID 100029500
4,4,4-trifluoro-1-[2-[(S)-hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
CID 100029503
[2-(Hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(trifluoromethoxy)cyclobutyl]methanone
CID 166281847
cyclopropyl(5-{3-[(2-methoxyethyl)(methyl)amino]propanoyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methanol
CID 91777652

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one (CID 90648288) is 4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one is CC(O)c1cc2n(n1)CCCN(C(=O)CCC(F)(F)F)C2.
What is the InChIKey of 4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one?
The InChIKey is BPMCGTASEDUBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-9(20)11-7-10-8-18(5-2-6-19(10)17-11)12(21)3-4-13(14,15)16/h7,9,20H,2-6,8H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one?
4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one has a molecular weight of 305.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one is sourced from PubChem (CID 90648288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).