[1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate

C90H82Cl6FN23O8 — CID 161336647

About [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate

[1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 161336647) has the molecular formula C90H82Cl6FN23O8 and a molecular weight of 1845.51 g/mol. Its IUPAC name is [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate
• PubChem CID: 161336647
• Molecular Formula: C90H82Cl6FN23O8
• Molecular Weight: 1845.51 g/mol
• Exact Mass: 1841.48
• IUPAC Name: [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate
• SMILES: CC(=O)CCc1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(CF)n2)c1.CC(=O)CCc1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(CO)n2)c1.NCc1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(CO)n2)c1.Nc1ccc(Cl)cc1.[C-]#[N+]c1cc(Cl)nc(-n2ccc(C(=O)OCC)n2)c1.[C-]#[N+]c1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(C(=O)OCC)n2)c1
• InChI: InChI=1S/C19H18ClFN4O.C19H19ClN4O2.C18H14ClN5O2.C16H16ClN5O.C12H9ClN4O2.C6H6ClN/c1-13(26)2-3-14-10-18(22-16-6-4-15(20)5-7-16)23-19(11-14)25-9-8-17(12-21)24-25;1-13(26)2-3-14-10-18(21-16-6-4-15(20)5-7-16)22-19(11-14)24-9-8-17(12-25)23-24;1-3-26-18(25)15-8-9-24(23-15)17-11-14(20-2)10-16(22-17)21-13-6-4-12(19)5-7-13;17-12-1-3-13(4-2-12)19-15-7-11(9-18)8-16(20-15)22-6-5-14(10-23)21-22;1-3-19-12(18)9-4-5-17(16-9)11-7-8(14-2)6-10(13)15-11;7-5-1-3-6(8)4-2-5/h4-11H,2-3,12H2,1H3,(H,22,23);4-11,25H,2-3,12H2,1H3,(H,21,22);4-11H,3H2,1H3,(H,21,22);1-8,23H,9-10,18H2,(H,19,20);4-7H,3H2,1H3;1-4H,8H2
• InChIKey: VMCRTPRVHZGUPT-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 389.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1845.51
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate?

The IUPAC name of [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate (CID 161336647) is [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate.

What is the SMILES notation for [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate?

The canonical SMILES for [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate is CC(=O)CCc1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(CF)n2)c1.CC(=O)CCc1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(CO)n2)c1.NCc1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(CO)n2)c1.Nc1ccc(Cl)cc1.[C-]#[N+]c1cc(Cl)nc(-n2ccc(C(=O)OCC)n2)c1.[C-]#[N+]c1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(C(=O)OCC)n2)c1.

What is the InChIKey of [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate?

The InChIKey is VMCRTPRVHZGUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O.C19H19ClN4O2.C18H14ClN5O2.C16H16ClN5O.C12H9ClN4O2.C6H6ClN/c1-13(26)2-3-14-10-18(22-16-6-4-15(20)5-7-16)23-19(11-14)25-9-8-17(12-21)24-25;1-13(26)2-3-14-10-18(21-16-6-4-15(20)5-7-16)22-19(11-14)24-9-8-17(12-25)23-24;1-3-26-18(25)15-8-9-24(23-15)17-11-14(20-2)10-16(22-17)21-13-6-4-12(19)5-7-13;17-12-1-3-13(4-2-12)19-15-7-11(9-18)8-16(20-15)22-6-5-14(10-23)21-22;1-3-19-12(18)9-4-5-17(16-9)11-7-8(14-2)6-10(13)15-11;7-5-1-3-6(8)4-2-5/h4-11H,2-3,12H2,1H3,(H,22,23);4-11,25H,2-3,12H2,1H3,(H,21,22);4-11H,3H2,1H3,(H,21,22);1-8,23H,9-10,18H2,(H,19,20);4-7H,3H2,1H3;1-4H,8H2.

What are the key properties of [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate?

[1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 1845.51 g/mol, XLogP of 19.91, 27 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(aminomethyl)-6-(4-chloroanilino)-2-pyridinyl]pyrazol-3-yl]methanol;4-chloroaniline;4-[2-(4-chloroanilino)-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-(4-chloroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-[6-(4-chloroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1-(6-chloro-4-isocyano-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 161336647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).