4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile

C89H121F2N23O2 — CID 160900419

About 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile

4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile (PubChem CID 160900419) has the molecular formula C89H121F2N23O2 and a molecular weight of 1583.10 g/mol. Its IUPAC name is 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
• PubChem CID: 160900419
• Molecular Formula: C89H121F2N23O2
• Molecular Weight: 1583.10 g/mol
• Exact Mass: 1582.00
• IUPAC Name: 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
• SMILES: CN(CCN(C)C1CC1)Cc1cn[nH]c1-c1ccc(C#N)cc1.CN(CCN1CCC1)Cc1cn[nH]c1-c1ccc(C#N)cc1.CN(CCN1CCCC1)Cc1cn[nH]c1-c1ccc(C#N)cc1.COCCn1cc(CN(C)CCN(C)C)c(-c2ccc(F)cc2)n1.COCCn1ncc(CN(C)CCN(C)C)c1-c1ccc(F)cc1
• InChI: InChI=1S/2C18H27FN4O.2C18H23N5.C17H21N5/c1-21(2)9-10-22(3)13-16-14-23(11-12-24-4)20-18(16)15-5-7-17(19)8-6-15;1-21(2)9-10-22(3)14-16-13-20-23(11-12-24-4)18(16)15-5-7-17(19)8-6-15;1-22(9-10-23(2)17-7-8-17)13-16-12-20-21-18(16)15-5-3-14(11-19)4-6-15;1-22(10-11-23-8-2-3-9-23)14-17-13-20-21-18(17)16-6-4-15(12-19)5-7-16;1-21(9-10-22-7-2-8-22)13-16-12-19-20-17(16)15-5-3-14(11-18)4-6-15/h5-8,14H,9-13H2,1-4H3;5-8,13H,9-12,14H2,1-4H3;3-6,12,17H,7-10,13H2,1-2H3,(H,20,21);4-7,13H,2-3,8-11,14H2,1H3,(H,20,21);3-6,12H,2,7-10,13H2,1H3,(H,19,20)
• InChIKey: SPKUJFVXOBOONR-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 243.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.10
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?

The IUPAC name of 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile (CID 160900419) is 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile.

What is the SMILES notation for 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?

The canonical SMILES for 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile is CN(CCN(C)C1CC1)Cc1cn[nH]c1-c1ccc(C#N)cc1.CN(CCN1CCC1)Cc1cn[nH]c1-c1ccc(C#N)cc1.CN(CCN1CCCC1)Cc1cn[nH]c1-c1ccc(C#N)cc1.COCCn1cc(CN(C)CCN(C)C)c(-c2ccc(F)cc2)n1.COCCn1ncc(CN(C)CCN(C)C)c1-c1ccc(F)cc1.

What is the InChIKey of 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?

The InChIKey is SPKUJFVXOBOONR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H27FN4O.2C18H23N5.C17H21N5/c1-21(2)9-10-22(3)13-16-14-23(11-12-24-4)20-18(16)15-5-7-17(19)8-6-15;1-21(2)9-10-22(3)14-16-13-20-23(11-12-24-4)18(16)15-5-7-17(19)8-6-15;1-22(9-10-23(2)17-7-8-17)13-16-12-20-21-18(16)15-5-3-14(11-19)4-6-15;1-22(10-11-23-8-2-3-9-23)14-17-13-20-21-18(17)16-6-4-15(12-19)5-7-16;1-21(9-10-22-7-2-8-22)13-16-12-19-20-17(16)15-5-3-14(11-18)4-6-15/h5-8,14H,9-13H2,1-4H3;5-8,13H,9-12,14H2,1-4H3;3-6,12,17H,7-10,13H2,1-2H3,(H,20,21);4-7,13H,2-3,8-11,14H2,1H3,(H,20,21);3-6,12H,2,7-10,13H2,1H3,(H,19,20).

What are the key properties of 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?

4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile has a molecular weight of 1583.10 g/mol, XLogP of 11.69, 37 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[2-[cyclopropyl(methyl)amino]ethyl-methylamino]methyl]-1H-pyrazol-5-yl]benzonitrile;N'-[[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;N'-[[5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 160900419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).