[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile

C97H98Cl6N18O10 — CID 159008588

About [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile

[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile (PubChem CID 159008588) has the molecular formula C97H98Cl6N18O10 and a molecular weight of 1888.68 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile
• PubChem CID: 159008588
• Molecular Formula: C97H98Cl6N18O10
• Molecular Weight: 1888.68 g/mol
• Exact Mass: 1884.58
• IUPAC Name: [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile
• SMILES: C.CC(=O)C(C)c1ccc(C#N)nc1.CC(=O)C(C)c1ccc(Cl)nc1.CC(=O)Cc1ccc(Cl)nc1.CC(C(=O)O)c1ccc(C#N)nc1.Cc1cc(CCC(=O)C(C)c2ccc(C#N)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(C(N)=O)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(O)Cc1ccc(Cl)nc1
• InChI: InChI=1S/C21H21ClN4O2.C21H19ClN4O.C11H12ClN3.C10H10N2O.C9H10ClNO.C9H8N2O2.C8H8ClNO.C7H6ClNO2.CH4/c1-13-10-18(26(25-13)17-5-3-4-16(22)11-17)7-9-20(27)14(2)15-6-8-19(21(23)28)24-12-15;1-14-10-20(26(25-14)19-5-3-4-17(22)11-19)8-9-21(27)15(2)16-6-7-18(12-23)24-13-16;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(8(2)13)9-3-4-10(5-11)12-6-9;1-6(7(2)12)8-3-4-9(10)11-5-8;1-6(9(12)13)7-2-3-8(4-10)11-5-7;1-6(11)4-7-2-3-8(9)10-5-7;8-6-2-1-5(4-9-6)3-7(10)11;/h3-6,8,10-12,14H,7,9H2,1-2H3,(H2,23,28);3-7,10-11,13,15H,8-9H2,1-2H3;2-6H,7,13H2,1H3;3-4,6-7H,1-2H3;3-6H,1-2H3;2-3,5-6H,1H3,(H,12,13);2-3,5H,4H2,1H3;1-2,4H,3H2,(H,10,11);1H4
• InChIKey: JSFPJXQLIWAAEF-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 444.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.68
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile?

The IUPAC name of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile (CID 159008588) is [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile.

What is the SMILES notation for [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile?

The canonical SMILES for [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile is C.CC(=O)C(C)c1ccc(C#N)nc1.CC(=O)C(C)c1ccc(Cl)nc1.CC(=O)Cc1ccc(Cl)nc1.CC(C(=O)O)c1ccc(C#N)nc1.Cc1cc(CCC(=O)C(C)c2ccc(C#N)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(C(N)=O)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(O)Cc1ccc(Cl)nc1.

What is the InChIKey of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile?

The InChIKey is JSFPJXQLIWAAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2.C21H19ClN4O.C11H12ClN3.C10H10N2O.C9H10ClNO.C9H8N2O2.C8H8ClNO.C7H6ClNO2.CH4/c1-13-10-18(26(25-13)17-5-3-4-16(22)11-17)7-9-20(27)14(2)15-6-8-19(21(23)28)24-12-15;1-14-10-20(26(25-14)19-5-3-4-17(22)11-19)8-9-21(27)15(2)16-6-7-18(12-23)24-13-16;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(8(2)13)9-3-4-10(5-11)12-6-9;1-6(7(2)12)8-3-4-9(10)11-5-8;1-6(9(12)13)7-2-3-8(4-10)11-5-7;1-6(11)4-7-2-3-8(9)10-5-7;8-6-2-1-5(4-9-6)3-7(10)11;/h3-6,8,10-12,14H,7,9H2,1-2H3,(H2,23,28);3-7,10-11,13,15H,8-9H2,1-2H3;2-6H,7,13H2,1H3;3-4,6-7H,1-2H3;3-6H,1-2H3;2-3,5-6H,1H3,(H,12,13);2-3,5H,4H2,1H3;1-2,4H,3H2,(H,10,11);1H4.

What are the key properties of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile?

[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile has a molecular weight of 1888.68 g/mol, XLogP of 19.41, 25 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carbonitrile;5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]pyridine-2-carboxamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-(6-cyano-3-pyridinyl)propanoic acid;methane;5-(3-oxobutan-2-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 159008588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).