1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one

C82H76ClN17O5 — CID 160572598

IUPAC1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one
SMILESCCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3ccc(C)nc3)cc12.CCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3ccc(Cl)cc3)cc12.CCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3ccc(OC)cc3)cc12.Cc1ccc(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)cc1
InChIInChI=1S/C21H20N4O2.C21H20N4O.C20H17ClN4O.C20H19N5O/c1-4-19-17-11-14(7-10-16(17)21(26)24-23-19)18-12-22-25(2)20(18)13-5-8-15(27-3)9-6-13;1-13-3-5-14(6-4-13)21-18(11-24-25(21)2)15-7-8-16-17(9-15)19(10-22)23-12-20(16)26;1-3-18-16-10-13(6-9-15(16)20(26)24-23-18)17-11-22-25(2)19(17)12-4-7-14(21)8-5-12;1-4-18-16-9-13(7-8-15(16)20(26)24-23-18)17-11-22-25(3)19(17)14-6-5-12(2)21-10-14/h5-12H,4H2,1-3H3,(H,24,26);3-9,11H,10,12,22H2,1-2H3;4-11H,3H2,1-2H3,(H,24,26);5-11H,4H2,1-3H3,(H,24,26)
InChIKeyRASXPVMQNHBPKE-UHFFFAOYSA-N
MW1415.08 g/mol
LogP14.03
Rot. Bonds13

About 1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one

1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one (PubChem CID 160572598) has the molecular formula C82H76ClN17O5 and a molecular weight of 1415.08 g/mol. Its IUPAC name is 1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one
PubChem CID160572598
Molecular FormulaC82H76ClN17O5
Molecular Weight1415.08 g/mol
Exact Mass1413.59
IUPAC Name1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one
SMILESCCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3ccc(C)nc3)cc12.CCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3ccc(Cl)cc3)cc12.CCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3ccc(OC)cc3)cc12.Cc1ccc(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)cc1
InChIInChI=1S/C21H20N4O2.C21H20N4O.C20H17ClN4O.C20H19N5O/c1-4-19-17-11-14(7-10-16(17)21(26)24-23-19)18-12-22-25(2)20(18)13-5-8-15(27-3)9-6-13;1-13-3-5-14(6-4-13)21-18(11-24-25(21)2)15-7-8-16-17(9-15)19(10-22)23-12-20(16)26;1-3-18-16-10-13(6-9-15(16)20(26)24-23-18)17-11-22-25(2)19(17)12-4-7-14(21)8-5-12;1-4-18-16-9-13(7-8-15(16)20(26)24-23-18)17-11-22-25(3)19(17)14-6-5-12(2)21-10-14/h5-12H,4H2,1-3H3,(H,24,26);3-9,11H,10,12,22H2,1-2H3;4-11H,3H2,1-2H3,(H,24,26);5-11H,4H2,1-3H3,(H,24,26)
InChIKeyRASXPVMQNHBPKE-UHFFFAOYSA-N
XLogP14.03
TPSA286.10 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.08
LogP ≤ 514.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one?
The IUPAC name of 1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one (CID 160572598) is 1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one?
The canonical SMILES for 1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one is CCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3ccc(C)nc3)cc12.CCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3ccc(Cl)cc3)cc12.CCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3ccc(OC)cc3)cc12.Cc1ccc(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)cc1.
What is the InChIKey of 1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one?
The InChIKey is RASXPVMQNHBPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2.C21H20N4O.C20H17ClN4O.C20H19N5O/c1-4-19-17-11-14(7-10-16(17)21(26)24-23-19)18-12-22-25(2)20(18)13-5-8-15(27-3)9-6-13;1-13-3-5-14(6-4-13)21-18(11-24-25(21)2)15-7-8-16-17(9-15)19(10-22)23-12-20(16)26;1-3-18-16-10-13(6-9-15(16)20(26)24-23-18)17-11-22-25(2)19(17)12-4-7-14(21)8-5-12;1-4-18-16-9-13(7-8-15(16)20(26)24-23-18)17-11-22-25(3)19(17)14-6-5-12(2)21-10-14/h5-12H,4H2,1-3H3,(H,24,26);3-9,11H,10,12,22H2,1-2H3;4-11H,3H2,1-2H3,(H,24,26);5-11H,4H2,1-3H3,(H,24,26).
What are the key properties of 1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one?
1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one has a molecular weight of 1415.08 g/mol, XLogP of 14.03, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3H-isoquinolin-4-one;6-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one;4-ethyl-6-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one;4-ethyl-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 160572598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).