cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride

C76H86Cl2FN15O15 — CID 157426009

About cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride

cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride (PubChem CID 157426009) has the molecular formula C76H86Cl2FN15O15 and a molecular weight of 1540.52 g/mol. Its IUPAC name is cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 157426009
• Molecular Formula: C76H86Cl2FN15O15
• Molecular Weight: 1540.52 g/mol
• Exact Mass: 1538.59
• IUPAC Name: cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride
• SMILES: CCOC(=O)c1nn(Cc2ccc([N+](=O)[O-])c(C)c2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc([N+](=O)[O-])c(C)c2)c2c1CNCC2C.Cc1cc(Cn2nc(C(=O)O)c3c2C(C)CN(C(=O)c2ccc[nH]2)C3)ccc1[N+](=O)[O-].Cc1cccc(N)c1.Cl.O=C(Cl)C1=CC=CC1.[2H]CF
• InChI: InChI=1S/C23H25N5O5.C21H21N5O5.C18H22N4O4.C7H9N.C6H5ClO.CH3F.ClH/c1-4-33-23(30)20-17-13-26(22(29)18-6-5-9-24-18)11-15(3)21(17)27(25-20)12-16-7-8-19(28(31)32)14(2)10-16;1-12-8-14(5-6-17(12)26(30)31)10-25-19-13(2)9-24(20(27)16-4-3-7-22-16)11-15(19)18(23-25)21(28)29;1-4-26-18(23)16-14-9-19-8-12(3)17(14)21(20-16)10-13-5-6-15(22(24)25)11(2)7-13;1-6-3-2-4-7(8)5-6;7-6(8)5-3-1-2-4-5;1-2;/h5-10,15,24H,4,11-13H2,1-3H3;3-8,13,22H,9-11H2,1-2H3,(H,28,29);5-7,12,19H,4,8-10H2,1-3H3;2-5H,8H2,1H3;1-3H,4H2;1H3;1H/i;;;;;1D
• InChIKey: GDCUUSHFSBWDSU-OGKIIUBNSA-N
• XLogP: 13.10
• TPSA: 400.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.52
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride (CID 157426009) is cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride?

The canonical SMILES for cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride is CCOC(=O)c1nn(Cc2ccc([N+](=O)[O-])c(C)c2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc([N+](=O)[O-])c(C)c2)c2c1CNCC2C.Cc1cc(Cn2nc(C(=O)O)c3c2C(C)CN(C(=O)c2ccc[nH]2)C3)ccc1[N+](=O)[O-].Cc1cccc(N)c1.Cl.O=C(Cl)C1=CC=CC1.[2H]CF.

What is the InChIKey of cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride?

The InChIKey is GDCUUSHFSBWDSU-OGKIIUBNSA-N. The full InChI is InChI=1S/C23H25N5O5.C21H21N5O5.C18H22N4O4.C7H9N.C6H5ClO.CH3F.ClH/c1-4-33-23(30)20-17-13-26(22(29)18-6-5-9-24-18)11-15(3)21(17)27(25-20)12-16-7-8-19(28(31)32)14(2)10-16;1-12-8-14(5-6-17(12)26(30)31)10-25-19-13(2)9-24(20(27)16-4-3-7-22-16)11-15(19)18(23-25)21(28)29;1-4-26-18(23)16-14-9-19-8-12(3)17(14)21(20-16)10-13-5-6-15(22(24)25)11(2)7-13;1-6-3-2-4-7(8)5-6;7-6(8)5-3-1-2-4-5;1-2;/h5-10,15,24H,4,11-13H2,1-3H3;3-8,13,22H,9-11H2,1-2H3,(H,28,29);5-7,12,19H,4,8-10H2,1-3H3;2-5H,8H2,1H3;1-3H,4H2;1H3;1H/i;;;;;1D;.

What are the key properties of cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride?

cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1540.52 g/mol, XLogP of 13.10, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene-1-carbonyl chloride;deuterio(fluoro)methane;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;3-methylaniline;7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 157426009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).