4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

C103H77N29O12 — CID 160643596

About 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (PubChem CID 160643596) has the molecular formula C103H77N29O12 and a molecular weight of 1912.94 g/mol. Its IUPAC name is 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
• PubChem CID: 160643596
• Molecular Formula: C103H77N29O12
• Molecular Weight: 1912.94 g/mol
• Exact Mass: 1911.63
• IUPAC Name: 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.O=Cc1cnn(-c2ccccc2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)c(C(N)=O)cc2cc(NC(N)=O)ccc12
• InChI: InChI=1S/C29H24N8O2.C27H19N5O3.C26H19N7O4.C21H15N9O3/c1-29(2,3)25-23(30-4)26(37(36-25)28-31-15-10-16-32-28)35-34-22-20-14-9-8-11-18(20)17-21(24(22)38)27(39)33-19-12-6-5-7-13-19;33-17-19-16-28-32(21-12-5-2-6-13-21)26(19)31-30-24-22-14-8-7-9-18(22)15-23(25(24)34)27(35)29-20-10-3-1-4-11-20;1-37-25(36)20-15-29-33(26-27-12-7-13-28-26)23(20)32-31-21-18-11-6-5-8-16(18)14-19(22(21)34)24(35)30-17-9-3-2-4-10-17;1-24-15-10-26-30(16-4-2-3-7-25-16)20(15)29-28-17-13-6-5-12(27-21(23)33)8-11(13)9-14(18(17)31)19(22)32/h5-17,38H,1-3H3,(H,33,39);1-17,34H,(H,29,35);2-15,34H,1H3,(H,30,35);2-10,31H,(H2,22,32)(H3,23,27,33)/b35-34+;31-30+;32-31+;29-28+
• InChIKey: RJMPRVABZUOBJG-JCEJWBHRSA-N
• XLogP: 21.91
• TPSA: 553.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1912.94
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The IUPAC name of 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (CID 160643596) is 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

What is the SMILES notation for 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The canonical SMILES for 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.O=Cc1cnn(-c2ccccc2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)c(C(N)=O)cc2cc(NC(N)=O)ccc12.

What is the InChIKey of 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The InChIKey is RJMPRVABZUOBJG-JCEJWBHRSA-N. The full InChI is InChI=1S/C29H24N8O2.C27H19N5O3.C26H19N7O4.C21H15N9O3/c1-29(2,3)25-23(30-4)26(37(36-25)28-31-15-10-16-32-28)35-34-22-20-14-9-8-11-18(20)17-21(24(22)38)27(39)33-19-12-6-5-7-13-19;33-17-19-16-28-32(21-12-5-2-6-13-21)26(19)31-30-24-22-14-8-7-9-18(22)15-23(25(24)34)27(35)29-20-10-3-1-4-11-20;1-37-25(36)20-15-29-33(26-27-12-7-13-28-26)23(20)32-31-21-18-11-6-5-8-16(18)14-19(22(21)34)24(35)30-17-9-3-2-4-10-17;1-24-15-10-26-30(16-4-2-3-7-25-16)20(15)29-28-17-13-6-5-12(27-21(23)33)8-11(13)9-14(18(17)31)19(22)32/h5-17,38H,1-3H3,(H,33,39);1-17,34H,(H,29,35);2-15,34H,1H3,(H,30,35);2-10,31H,(H2,22,32)(H3,23,27,33)/b35-34+;31-30+;32-31+;29-28+.

What are the key properties of 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate has a molecular weight of 1912.94 g/mol, XLogP of 21.91, 22 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 160643596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).