5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

C17H11F3N4 — CID 166043206

IUPAC5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFC(F)(F)c1ccccc1C1=Nc2ccccc2-c2[nH]ncc2N1
InChIInChI=1S/C17H11F3N4/c18-17(19,20)12-7-3-1-5-10(12)16-22-13-8-4-2-6-11(13)15-14(23-16)9-21-24-15/h1-9H,(H,21,24)(H,22,23)
InChIKeyHGOFWEFUMWCQQK-UHFFFAOYSA-N
MW328.30 g/mol
LogP4.60
Rot. Bonds1

About 5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 166043206) has the molecular formula C17H11F3N4 and a molecular weight of 328.30 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID166043206
Molecular FormulaC17H11F3N4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFC(F)(F)c1ccccc1C1=Nc2ccccc2-c2[nH]ncc2N1
InChIInChI=1S/C17H11F3N4/c18-17(19,20)12-7-3-1-5-10(12)16-22-13-8-4-2-6-11(13)15-14(23-16)9-21-24-15/h1-9H,(H,21,24)(H,22,23)
InChIKeyHGOFWEFUMWCQQK-UHFFFAOYSA-N
XLogP4.60
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-pyrazol-5-yl)aniline
CID 22493258
N-(1-Imidazoline-2-ylmethyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-yl]aniline
CID 22493344
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-pyrazol-4-yl)aniline
CID 22493365
2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68720559
N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine
CID 89206635
2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
CID 90960813
2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
CID 91365664
2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline
CID 91442304
2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline
CID 139564629
N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]aniline
CID 141222734
N'-[amino-(1-methylpyrazol-4-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142467949
1-[2,4-Difluoro-6-(4-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-amine
CID 149818138

Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 166043206) is 5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is FC(F)(F)c1ccccc1C1=Nc2ccccc2-c2[nH]ncc2N1.
What is the InChIKey of 5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is HGOFWEFUMWCQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4/c18-17(19,20)12-7-3-1-5-10(12)16-22-13-8-4-2-6-11(13)15-14(23-16)9-21-24-15/h1-9H,(H,21,24)(H,22,23).
What are the key properties of 5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 328.30 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 166043206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).