3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid

C20H23F4N3O3 — CID 155841839

IUPAC3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2n[nH]c3c2CCN(C2CCOCC2)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN3O.C2HF3O2/c19-14-3-1-13(2-4-14)18-16-5-9-22(10-6-17(16)20-21-18)15-7-11-23-12-8-15;3-2(4,5)1(6)7/h1-4,15H,5-12H2,(H,20,21);(H,6,7)
InChIKeyBYDSGKHIDWQFGW-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.43
Rot. Bonds2

About 3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid

3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 155841839) has the molecular formula C20H23F4N3O3 and a molecular weight of 429.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID155841839
Molecular FormulaC20H23F4N3O3
Molecular Weight429.41 g/mol
Exact Mass429.17
IUPAC Name3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2n[nH]c3c2CCN(C2CCOCC2)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN3O.C2HF3O2/c19-14-3-1-13(2-4-14)18-16-5-9-22(10-6-17(16)20-21-18)15-7-11-23-12-8-15;3-2(4,5)1(6)7/h1-4,15H,5-12H2,(H,20,21);(H,6,7)
InChIKeyBYDSGKHIDWQFGW-UHFFFAOYSA-N
XLogP3.43
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-1-[3-(4-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868296
1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]-2-(2,4,6-trifluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155867900
2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868125
5-cyclopropylsulfonyl-3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 53185500
3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 154884638
N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 155857079
4-[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]morpholine
CID 154568126
oxolan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 45233016
4-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)benzoic acid
CID 110540362
4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)benzoic acid
CID 110540115
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 146045833
(2R)-2-cyclohexyl-2-hydroxy-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154569708

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 155841839) is 3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid is Fc1ccc(-c2n[nH]c3c2CCN(C2CCOCC2)CC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is BYDSGKHIDWQFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O.C2HF3O2/c19-14-3-1-13(2-4-14)18-16-5-9-22(10-6-17(16)20-21-18)15-7-11-23-12-8-15;3-2(4,5)1(6)7/h1-4,15H,5-12H2,(H,20,21);(H,6,7).
What are the key properties of 3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid?
3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 429.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).