Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide

C₉₉H₈₈N₂₂O₆ — CID 160752642

About Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide

Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide (PubChem CID 160752642) has the molecular formula C₉₉H₈₈N₂₂O₆ and a molecular weight of 1681.94 g/mol. Its IUPAC name is carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide
• PubChem CID: 160752642
• Molecular Formula: C₉₉H₈₈N₂₂O₆
• Molecular Weight: 1681.94 g/mol
• Exact Mass: 1680.73
• IUPAC Name: carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide
• SMILES: C.C=CC(=O)Nc1cc(-n2cc(-c3ccc4c(c3)CC/C4=N\C)c(-c3ccncc3)n2)ccn1.Cc1cc(C)n(-c2nncc3ccccc23)n1.Cc1ccccc1-c1c(C)nn(-c2cncc(C(N)=O)c2)c1C.Cc1nn(-c2ccnc3ccccc23)c(C)c1C(=O)O.Cc1nn(-c2nnc3c(n2)Cc2ccccc2-3)c(C)c1-c1ccc2ccccc2c1.O=C=O
• InChI: InChI=1S/C26H22N6O.C25H19N5.C18H18N4O.C15H13N3O2.C13H12N4.CO2.CH4/c1-3-25(33)30-24-15-20(10-13-29-24)32-16-22(26(31-32)17-8-11-28-12-9-17)19-4-6-21-18(14-19)5-7-23(21)27-2;1-15-23(20-12-11-17-7-3-4-8-18(17)13-20)16(2)30(29-15)25-26-22-14-19-9-5-6-10-21(19)24(22)27-28-25;1-11-6-4-5-7-16(11)17-12(2)21-22(13(17)3)15-8-14(18(19)23)9-20-10-15;1-9-14(15(19)20)10(2)18(17-9)13-7-8-16-12-6-4-3-5-11(12)13;1-9-7-10(2)17(16-9)13-12-6-4-3-5-11(12)8-14-15-13;2-1-3;/h3-4,6,8-16H,1,5,7H2,2H3,(H,29,30,33);3-13H,14H2,1-2H3;4-10H,1-3H3,(H2,19,23);3-8H,1-2H3,(H,19,20);3-8H,1-2H3;;1H4/b27-23+
• InChIKey: RXAIWOSAGUJJMW-WYCNKCPPSA-N
• XLogP: 17.73
• TPSA: 361.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.94
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide?

The IUPAC name of Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide (CID 160752642) is carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide?

The canonical SMILES for Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide is C.C=CC(=O)Nc1cc(-n2cc(-c3ccc4c(c3)CC/C4=N\C)c(-c3ccncc3)n2)ccn1.Cc1cc(C)n(-c2nncc3ccccc23)n1.Cc1ccccc1-c1c(C)nn(-c2cncc(C(N)=O)c2)c1C.Cc1nn(-c2ccnc3ccccc23)c(C)c1C(=O)O.Cc1nn(-c2nnc3c(n2)Cc2ccccc2-3)c(C)c1-c1ccc2ccccc2c1.O=C=O.

What is the InChIKey of Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide?

The InChIKey is RXAIWOSAGUJJMW-WYCNKCPPSA-N. The full InChI is InChI=1S/C26H22N6O.C25H19N5.C18H18N4O.C15H13N3O2.C13H12N4.CO2.CH4/c1-3-25(33)30-24-15-20(10-13-29-24)32-16-22(26(31-32)17-8-11-28-12-9-17)19-4-6-21-18(14-19)5-7-23(21)27-2;1-15-23(20-12-11-17-7-3-4-8-18(17)13-20)16(2)30(29-15)25-26-22-14-19-9-5-6-10-21(19)24(22)27-28-25;1-11-6-4-5-7-16(11)17-12(2)21-22(13(17)3)15-8-14(18(19)23)9-20-10-15;1-9-14(15(19)20)10(2)18(17-9)13-7-8-16-12-6-4-3-5-11(12)13;1-9-7-10(2)17(16-9)13-12-6-4-3-5-11(12)8-14-15-13;2-1-3;/h3-4,6,8-16H,1,5,7H2,2H3,(H,29,30,33);3-13H,14H2,1-2H3;4-10H,1-3H3,(H2,19,23);3-8H,1-2H3,(H,19,20);3-8H,1-2H3;;1H4/b27-23+;;;;;;.

What are the key properties of Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide?

Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide has a molecular weight of 1681.94 g/mol, XLogP of 17.73, 13 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for Carbon dioxide;5-[3,5-dimethyl-4-(2-methylphenyl)pyrazol-1-yl]pyridine-3-carboxamide;3-(3,5-dimethyl-4-naphthalen-2-ylpyrazol-1-yl)-5H-indeno[2,1-e][1,2,4]triazine;1-(3,5-dimethylpyrazol-1-yl)phthalazine;3,5-dimethyl-1-quinolin-4-ylpyrazole-4-carboxylic acid;methane;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 160752642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160752642 — identifiers, structure, computed properties (public domain)

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