4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine

C21H20F3N3O2 — CID 141358585

IUPAC4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFC(F)(F)Oc1ccc(-c2ccc3c(c2)CN(CCn2cccn2)CCO3)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)29-19-5-2-16(3-6-19)17-4-7-20-18(14-17)15-26(12-13-28-20)10-11-27-9-1-8-25-27/h1-9,14H,10-13,15H2
InChIKeyWZYCOCHWNZWVKV-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.34
Rot. Bonds5

About 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 141358585) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID141358585
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFC(F)(F)Oc1ccc(-c2ccc3c(c2)CN(CCn2cccn2)CCO3)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)29-19-5-2-16(3-6-19)17-4-7-20-18(14-17)15-26(12-13-28-20)10-11-27-9-1-8-25-27/h1-9,14H,10-13,15H2
InChIKeyWZYCOCHWNZWVKV-UHFFFAOYSA-N
XLogP4.34
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
US10696655, Example 76
CID 132169253
US10696655, Example 77
CID 132181689
1-[2-(2,4-dimethylphenoxy)ethyl]-1H-pyrazole
CID 3791399
4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 45165736
{1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-4-[3-(trifluoromethyl)benzyl]piperidin-4-yl}methanol
CID 16192525
({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]methylamine
CID 42361642
cyclohexyl-[4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 45165742
Ethanamine, N,N-dimethyl-2-((4-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-3-yl)oxy)-, monohydrochloride
CID 3046919
Ethanamine, N,N-dimethyl-2-((4-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-pyrazol-3-yl)oxy)-, monohydrochloride
CID 3046951
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
CID 45166414
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45166471

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 141358585) is 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is FC(F)(F)Oc1ccc(-c2ccc3c(c2)CN(CCn2cccn2)CCO3)cc1.
What is the InChIKey of 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is WZYCOCHWNZWVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)29-19-5-2-16(3-6-19)17-4-7-20-18(14-17)15-26(12-13-28-20)10-11-27-9-1-8-25-27/h1-9,14H,10-13,15H2.
What are the key properties of 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 403.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 141358585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).