1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one

C118H110Cl2N22O10 — CID 159772050

IUPAC1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one
SMILESC#Cc1cncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1.CCOc1ccc(-c2c(-c3ccc4c(=O)[nH]nc(CC)c4c3)cnn2C)cc1.Cn1ncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1OCc1ccc(Cl)cc1.Cn1ncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1OCc1cccc(Cl)c1.Cn1ncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1OCc1ccccc1C#N.NCC1=NCC(=O)c2ccc(C3CCCC3)cc21
InChIInChI=1S/C22H19N5O2.C22H22N4O2.2C21H19ClN4O2.C17H13N3O.C15H18N2O/c1-27-22(29-13-16-5-3-2-4-15(16)9-23)19(11-26-27)14-6-7-17-18(8-14)20(10-24)25-12-21(17)28;1-4-20-18-12-15(8-11-17(18)22(27)25-24-20)19-13-23-26(3)21(19)14-6-9-16(10-7-14)28-5-2;1-26-21(28-12-13-2-5-15(22)6-3-13)18(10-25-26)14-4-7-16-17(8-14)19(9-23)24-11-20(16)27;1-26-21(28-12-13-3-2-4-15(22)7-13)18(10-25-26)14-5-6-16-17(8-14)19(9-23)24-11-20(16)27;1-2-11-5-13(9-19-8-11)12-3-4-14-15(6-12)16(7-18)20-10-17(14)21;16-8-14-13-7-11(10-3-1-2-4-10)5-6-12(13)15(18)9-17-14/h2-8,11H,10,12-13,24H2,1H3;6-13H,4-5H2,1-3H3,(H,25,27);2*2-8,10H,9,11-12,23H2,1H3;1,3-6,8-9H,7,10,18H2;5-7,10H,1-4,8-9,16H2
InChIKeyNGFYDGVUSTUNJH-UHFFFAOYSA-N
MW2067.23 g/mol
LogP16.92
Rot. Bonds24

About 1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one

1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one (PubChem CID 159772050) has the molecular formula C118H110Cl2N22O10 and a molecular weight of 2067.23 g/mol. Its IUPAC name is 1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one.

Molecular Properties

Compound Name1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one
PubChem CID159772050
Molecular FormulaC118H110Cl2N22O10
Molecular Weight2067.23 g/mol
Exact Mass2064.82
IUPAC Name1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one
SMILESC#Cc1cncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1.CCOc1ccc(-c2c(-c3ccc4c(=O)[nH]nc(CC)c4c3)cnn2C)cc1.Cn1ncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1OCc1ccc(Cl)cc1.Cn1ncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1OCc1cccc(Cl)c1.Cn1ncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1OCc1ccccc1C#N.NCC1=NCC(=O)c2ccc(C3CCCC3)cc21
InChIInChI=1S/C22H19N5O2.C22H22N4O2.2C21H19ClN4O2.C17H13N3O.C15H18N2O/c1-27-22(29-13-16-5-3-2-4-15(16)9-23)19(11-26-27)14-6-7-17-18(8-14)20(10-24)25-12-21(17)28;1-4-20-18-12-15(8-11-17(18)22(27)25-24-20)19-13-23-26(3)21(19)14-6-9-16(10-7-14)28-5-2;1-26-21(28-12-13-2-5-15(22)6-3-13)18(10-25-26)14-4-7-16-17(8-14)19(9-23)24-11-20(16)27;1-26-21(28-12-13-3-2-4-15(22)7-13)18(10-25-26)14-5-6-16-17(8-14)19(9-23)24-11-20(16)27;1-2-11-5-13(9-19-8-11)12-3-4-14-15(6-12)16(7-18)20-10-17(14)21;16-8-14-13-7-11(10-3-1-2-4-10)5-6-12(13)15(18)9-17-14/h2-8,11H,10,12-13,24H2,1H3;6-13H,4-5H2,1-3H3,(H,25,27);2*2-8,10H,9,11-12,23H2,1H3;1,3-6,8-9H,7,10,18H2;5-7,10H,1-4,8-9,16H2
InChIKeyNGFYDGVUSTUNJH-UHFFFAOYSA-N
XLogP16.92
TPSA467.88 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002067.23
LogP ≤ 516.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one?
The IUPAC name of 1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one (CID 159772050) is 1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one.
What is the SMILES notation for 1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one?
The canonical SMILES for 1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one is C#Cc1cncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1.CCOc1ccc(-c2c(-c3ccc4c(=O)[nH]nc(CC)c4c3)cnn2C)cc1.Cn1ncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1OCc1ccc(Cl)cc1.Cn1ncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1OCc1cccc(Cl)c1.Cn1ncc(-c2ccc3c(c2)C(CN)=NCC3=O)c1OCc1ccccc1C#N.NCC1=NCC(=O)c2ccc(C3CCCC3)cc21.
What is the InChIKey of 1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one?
The InChIKey is NGFYDGVUSTUNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2.C22H22N4O2.2C21H19ClN4O2.C17H13N3O.C15H18N2O/c1-27-22(29-13-16-5-3-2-4-15(16)9-23)19(11-26-27)14-6-7-17-18(8-14)20(10-24)25-12-21(17)28;1-4-20-18-12-15(8-11-17(18)22(27)25-24-20)19-13-23-26(3)21(19)14-6-9-16(10-7-14)28-5-2;1-26-21(28-12-13-2-5-15(22)6-3-13)18(10-25-26)14-4-7-16-17(8-14)19(9-23)24-11-20(16)27;1-26-21(28-12-13-3-2-4-15(22)7-13)18(10-25-26)14-5-6-16-17(8-14)19(9-23)24-11-20(16)27;1-2-11-5-13(9-19-8-11)12-3-4-14-15(6-12)16(7-18)20-10-17(14)21;16-8-14-13-7-11(10-3-1-2-4-10)5-6-12(13)15(18)9-17-14/h2-8,11H,10,12-13,24H2,1H3;6-13H,4-5H2,1-3H3,(H,25,27);2*2-8,10H,9,11-12,23H2,1H3;1,3-6,8-9H,7,10,18H2;5-7,10H,1-4,8-9,16H2.
What are the key properties of 1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one?
1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one has a molecular weight of 2067.23 g/mol, XLogP of 16.92, 24 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one is sourced from PubChem (CID 159772050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).