4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C20H16F3N3O3 — CID 71203629

IUPAC4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccn[nH]1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)29-16-4-1-13(2-5-16)14-3-6-18-17(11-14)19(27)26(9-10-28-18)12-15-7-8-24-25-15/h1-8,11H,9-10,12H2,(H,24,25)
InChIKeyYGDWGTIJZRHZFS-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.01
Rot. Bonds4

About 4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71203629) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71203629
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccn[nH]1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)29-16-4-1-13(2-5-16)14-3-6-18-17(11-14)19(27)26(9-10-28-18)12-15-7-8-24-25-15/h1-8,11H,9-10,12H2,(H,24,25)
InChIKeyYGDWGTIJZRHZFS-UHFFFAOYSA-N
XLogP4.01
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-{(E)-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}-1H-pyrazole-3-carbohydrazide
CID 9698850
2,2,2-trifluoro-1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59604531
2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59604870
1-(4-{[7-(1H-indazol-6-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-phenyl)ethanone
CID 59605039
2,2,2-trifluoro-1-[4-[7-(1H-indazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59605139
N-methyl-2-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]benzamide
CID 117673406
N,N-dimethyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]benzamide
CID 117673422
1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine
CID 16191501
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one
CID 45485407
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 127033640
(3S)-N-(1-cyanocyclopropyl)-5-oxo-19-(1H-pyrazol-5-yl)-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
CID 137643204
8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 164612314

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71203629) is 4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccn[nH]1.
What is the InChIKey of 4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is YGDWGTIJZRHZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-20(22,23)29-16-4-1-13(2-5-16)14-3-6-18-17(11-14)19(27)26(9-10-28-18)12-15-7-8-24-25-15/h1-8,11H,9-10,12H2,(H,24,25).
What are the key properties of 4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 403.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71203629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).