2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride

C69H87Br3ClF2N13O21 — CID 159941463

IUPAC2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)CBr.CCOC(=O)C1=CC(C(C)=O)=NC1.CCOC(=O)c1cc(C(C)=O)nn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.CCOC(=O)c1cc(C(C)=O)nn1CC(=O)O.CCOC(=O)c1cc(C(C)=O)nn1CC(=O)OC(C)(C)C.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C20H21BrFN5O5.C14H20N2O5.C10H11BrFN3O.C10H12N2O5.C9H11NO3.C6H11BrO2.ClH/c1-3-32-20(31)15-8-13(11(2)28)25-27(15)10-18(29)26-9-12(22)7-14(26)19(30)24-17-6-4-5-16(21)23-17;1-6-20-13(19)11-7-10(9(2)17)15-16(11)8-12(18)21-14(3,4)5;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-3-17-10(16)8-4-7(6(2)13)11-12(8)5-9(14)15;1-3-13-9(12)7-4-8(6(2)11)10-5-7;1-6(2,3)9-5(8)4-7;/h4-6,8,12,14H,3,7,9-10H2,1-2H3,(H,23,24,30);7H,6,8H2,1-5H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,3,5H2,1-2H3,(H,14,15);4H,3,5H2,1-2H3;4H2,1-3H3;1H/t12-,14+;;6-,7+;;;;/m1.1..../s1
InChIKeyWRGMGOFEYRPPMO-QNEDAGBTSA-N
MW1747.69 g/mol
LogP8.10
Rot. Bonds23

About 2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride

2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride (PubChem CID 159941463) has the molecular formula C69H87Br3ClF2N13O21 and a molecular weight of 1747.69 g/mol. Its IUPAC name is 2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride
PubChem CID159941463
Molecular FormulaC69H87Br3ClF2N13O21
Molecular Weight1747.69 g/mol
Exact Mass1743.33
IUPAC Name2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)CBr.CCOC(=O)C1=CC(C(C)=O)=NC1.CCOC(=O)c1cc(C(C)=O)nn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.CCOC(=O)c1cc(C(C)=O)nn1CC(=O)O.CCOC(=O)c1cc(C(C)=O)nn1CC(=O)OC(C)(C)C.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C20H21BrFN5O5.C14H20N2O5.C10H11BrFN3O.C10H12N2O5.C9H11NO3.C6H11BrO2.ClH/c1-3-32-20(31)15-8-13(11(2)28)25-27(15)10-18(29)26-9-12(22)7-14(26)19(30)24-17-6-4-5-16(21)23-17;1-6-20-13(19)11-7-10(9(2)17)15-16(11)8-12(18)21-14(3,4)5;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-3-17-10(16)8-4-7(6(2)13)11-12(8)5-9(14)15;1-3-13-9(12)7-4-8(6(2)11)10-5-7;1-6(2,3)9-5(8)4-7;/h4-6,8,12,14H,3,7,9-10H2,1-2H3,(H,23,24,30);7H,6,8H2,1-5H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,3,5H2,1-2H3,(H,14,15);4H,3,5H2,1-2H3;4H2,1-3H3;1H/t12-,14+;;6-,7+;;;;/m1.1..../s1
InChIKeyWRGMGOFEYRPPMO-QNEDAGBTSA-N
XLogP8.10
TPSA445.52 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001747.69
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride?
The IUPAC name of 2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride (CID 159941463) is 2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride.
What is the SMILES notation for 2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride?
The canonical SMILES for 2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride is CC(C)(C)OC(=O)CBr.CCOC(=O)C1=CC(C(C)=O)=NC1.CCOC(=O)c1cc(C(C)=O)nn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.CCOC(=O)c1cc(C(C)=O)nn1CC(=O)O.CCOC(=O)c1cc(C(C)=O)nn1CC(=O)OC(C)(C)C.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride?
The InChIKey is WRGMGOFEYRPPMO-QNEDAGBTSA-N. The full InChI is InChI=1S/C20H21BrFN5O5.C14H20N2O5.C10H11BrFN3O.C10H12N2O5.C9H11NO3.C6H11BrO2.ClH/c1-3-32-20(31)15-8-13(11(2)28)25-27(15)10-18(29)26-9-12(22)7-14(26)19(30)24-17-6-4-5-16(21)23-17;1-6-20-13(19)11-7-10(9(2)17)15-16(11)8-12(18)21-14(3,4)5;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-3-17-10(16)8-4-7(6(2)13)11-12(8)5-9(14)15;1-3-13-9(12)7-4-8(6(2)11)10-5-7;1-6(2,3)9-5(8)4-7;/h4-6,8,12,14H,3,7,9-10H2,1-2H3,(H,23,24,30);7H,6,8H2,1-5H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,3,5H2,1-2H3,(H,14,15);4H,3,5H2,1-2H3;4H2,1-3H3;1H/t12-,14+;;6-,7+;;;;/m1.1..../s1.
What are the key properties of 2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride?
2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride has a molecular weight of 1747.69 g/mol, XLogP of 8.10, 23 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-ethoxycarbonylpyrazol-1-yl)acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-bromoacetate;ethyl 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylate;ethyl 5-acetyl-2H-pyrrole-3-carboxylate;hydrochloride is sourced from PubChem (CID 159941463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).