(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone

C21H18F3N3O — CID 146045833

IUPAC(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-8-4-7-15(13-16)20(28)27-11-9-17-18(10-12-27)25-26-19(17)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,25,26)
InChIKeyJHUYIBFOUPBSGX-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.34
Rot. Bonds2

About (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone

(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 146045833) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
PubChem CID146045833
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-8-4-7-15(13-16)20(28)27-11-9-17-18(10-12-27)25-26-19(17)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,25,26)
InChIKeyJHUYIBFOUPBSGX-UHFFFAOYSA-N
XLogP4.34
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 136500586
[3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 172896060
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
(3,5-difluoro-2-pyridinyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044540
(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044778
(3-morpholin-4-ylphenyl)-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 31074876
(5-fluoro-2-methoxyphenyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042269
2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one
CID 155918475
(3-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013
(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154564074
[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride
CID 154884508
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-fluorophenyl)methanone
CID 108726007

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone (CID 146045833) is (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCc2[nH]nc(-c3ccccc3)c2CC1.
What is the InChIKey of (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is JHUYIBFOUPBSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)16-8-4-7-15(13-16)20(28)27-11-9-17-18(10-12-27)25-26-19(17)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,25,26).
What are the key properties of (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone?
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 385.39 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 146045833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).