benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid

C69H66ClF3N12O7 — CID 157431185

IUPACbenzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CC(NC(=O)c2ccccc2)CC4)cc1.O=C(Cl)c1ccccc1.O=C(NC1CCc2c(cnc3[nH]ncc23)C1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N4O2.C18H20N4O.C17H16N4O.C7H5ClO.C2HF3O2/c1-31-21-10-7-17(8-11-21)16-29-24-23(15-27-29)22-12-9-20(13-19(22)14-26-24)28-25(30)18-5-3-2-4-6-18;1-23-15-5-2-12(3-6-15)11-22-18-17(10-21-22)16-7-4-14(19)8-13(16)9-20-18;22-17(11-4-2-1-3-5-11)20-13-6-7-14-12(8-13)9-18-16-15(14)10-19-21-16;8-7(9)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h2-8,10-11,14-15,20H,9,12-13,16H2,1H3,(H,28,30);2-3,5-6,9-10,14H,4,7-8,11,19H2,1H3;1-5,9-10,13H,6-8H2,(H,20,22)(H,18,19,21);1-5H;(H,6,7)
InChIKeyVMOGCIAPQVZXHW-UHFFFAOYSA-N
MW1267.81 g/mol
LogP11.02
Rot. Bonds11

About benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid

benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 157431185) has the molecular formula C69H66ClF3N12O7 and a molecular weight of 1267.81 g/mol. Its IUPAC name is benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID157431185
Molecular FormulaC69H66ClF3N12O7
Molecular Weight1267.81 g/mol
Exact Mass1266.48
IUPAC Namebenzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CC(NC(=O)c2ccccc2)CC4)cc1.O=C(Cl)c1ccccc1.O=C(NC1CCc2c(cnc3[nH]ncc23)C1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N4O2.C18H20N4O.C17H16N4O.C7H5ClO.C2HF3O2/c1-31-21-10-7-17(8-11-21)16-29-24-23(15-27-29)22-12-9-20(13-19(22)14-26-24)28-25(30)18-5-3-2-4-6-18;1-23-15-5-2-12(3-6-15)11-22-18-17(10-21-22)16-7-4-14(19)8-13(16)9-20-18;22-17(11-4-2-1-3-5-11)20-13-6-7-14-12(8-13)9-18-16-15(14)10-19-21-16;8-7(9)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h2-8,10-11,14-15,20H,9,12-13,16H2,1H3,(H,28,30);2-3,5-6,9-10,14H,4,7-8,11,19H2,1H3;1-5,9-10,13H,6-8H2,(H,20,22)(H,18,19,21);1-5H;(H,6,7)
InChIKeyVMOGCIAPQVZXHW-UHFFFAOYSA-N
XLogP11.02
TPSA260.04 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.81
LogP ≤ 511.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-aminoethanol;2-chloro-1-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-phenylethanone;2-hydroxyethyl-[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2-hydroxyethyl-[2-oxo-1-phenyl-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]azanium;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid
CID 157111073
N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid
CID 157165150
1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone;2-chloro-1-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-phenylethanone;2-chloro-2-phenylacetyl chloride;2-chloro-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid
CID 157953962
acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride
CID 158831748
1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid
CID 159864704
4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 159873727
acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 159884507
isocyanatobenzene;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;1-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]-3-phenylurea;1-phenyl-3-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)urea;2,2,2-trifluoroacetic acid
CID 160138952
aniline;3-[(4-methoxyphenyl)methyl]-N-phenyl-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-7-carboxamide;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-7-carboxylic acid;N-phenyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinoline-7-carboxamide;2,2,2-trifluoroacetic acid
CID 160406543
3,7-bis[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[3,4-c][2,7]naphthyridine;4-methoxybenzaldehyde;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;7-[(4-methoxyphenyl)methyl]-3,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid
CID 160549982
1-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-phenylethanone;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2-phenylacetyl chloride;2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 160960194
benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid
CID 161125334

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid (CID 157431185) is benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CC(NC(=O)c2ccccc2)CC4)cc1.O=C(Cl)c1ccccc1.O=C(NC1CCc2c(cnc3[nH]ncc23)C1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VMOGCIAPQVZXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2.C18H20N4O.C17H16N4O.C7H5ClO.C2HF3O2/c1-31-21-10-7-17(8-11-21)16-29-24-23(15-27-29)22-12-9-20(13-19(22)14-26-24)28-25(30)18-5-3-2-4-6-18;1-23-15-5-2-12(3-6-15)11-22-18-17(10-21-22)16-7-4-14(19)8-13(16)9-20-18;22-17(11-4-2-1-3-5-11)20-13-6-7-14-12(8-13)9-18-16-15(14)10-19-21-16;8-7(9)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h2-8,10-11,14-15,20H,9,12-13,16H2,1H3,(H,28,30);2-3,5-6,9-10,14H,4,7-8,11,19H2,1H3;1-5,9-10,13H,6-8H2,(H,20,22)(H,18,19,21);1-5H;(H,6,7).
What are the key properties of benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid?
benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 1267.81 g/mol, XLogP of 11.02, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]benzamide;N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157431185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).