2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid

C24H23ClF3N3O3 — CID 155868130

IUPAC2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-c1n[nH]c2c1CCN(C(=O)Cc1ccccc1Cl)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22ClN3O.C2HF3O2/c1-15-6-2-4-8-17(15)22-18-10-12-26(13-11-20(18)24-25-22)21(27)14-16-7-3-5-9-19(16)23;3-2(4,5)1(6)7/h2-9H,10-14H2,1H3,(H,24,25);(H,6,7)
InChIKeyOJFWZEBXBGPSPB-UHFFFAOYSA-N
MW493.91 g/mol
LogP4.84
Rot. Bonds3

About 2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid

2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155868130) has the molecular formula C24H23ClF3N3O3 and a molecular weight of 493.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155868130
Molecular FormulaC24H23ClF3N3O3
Molecular Weight493.91 g/mol
Exact Mass493.14
IUPAC Name2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-c1n[nH]c2c1CCN(C(=O)Cc1ccccc1Cl)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22ClN3O.C2HF3O2/c1-15-6-2-4-8-17(15)22-18-10-12-26(13-11-20(18)24-25-22)21(27)14-16-7-3-5-9-19(16)23;3-2(4,5)1(6)7/h2-9H,10-14H2,1H3,(H,24,25);(H,6,7)
InChIKeyOJFWZEBXBGPSPB-UHFFFAOYSA-N
XLogP4.84
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.91
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867022
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
2-(2-chlorophenyl)-1-[3-(4-propan-2-ylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076113
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
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
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
2-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506507
2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 56750876
1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-naphthalen-1-ylethanone
CID 108726086
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 146045833
N-[(2-chlorophenyl)methyl]-6-(2-ethoxyacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 166619239
3-cyclopentyl-1-[3-(2-methylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one
CID 10064800

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155868130) is 2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid is Cc1ccccc1-c1n[nH]c2c1CCN(C(=O)Cc1ccccc1Cl)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OJFWZEBXBGPSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O.C2HF3O2/c1-15-6-2-4-8-17(15)22-18-10-12-26(13-11-20(18)24-25-22)21(27)14-16-7-3-5-9-19(16)23;3-2(4,5)1(6)7/h2-9H,10-14H2,1H3,(H,24,25);(H,6,7).
What are the key properties of 2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 493.91 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).