acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one — IUPAC name, SMILES, InChIKey & properties

Name: acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one

acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one (PubChem CID 160738682) has the molecular formula C128H105BrN30O9 and a molecular weight of 2287.35 g/mol. Its IUPAC name is acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one.

Molecular Properties

Compound Name	acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one
PubChem CID	160738682
Molecular Formula	C128H105BrN30O9
Molecular Weight	2287.35 g/mol
Exact Mass	2284.79
IUPAC Name	acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one
SMILES	CC(=O)Cc1c(-c2ccccc2)nn(-c2ccnc3ccccc23)c1C.CC(=O)O.CC(=O)c1nn(-c2cnc3ccccc3n2)c(N)c1C#N.CCc1c(-c2ccccc2)nn(-c2ccnc3ccccc23)c1C.Cc1c(C#N)c(-c2ccco2)nn1-c1cnc2ccccc2n1.O=C1c2ccccc2C(=O)N1c1nn(-c2ccnc3[nH]ccc23)cc1Br.[H]/N=C(\C)NC(=O)c1cn(-c2cnc3ccccc3c2)cc1C.[H]/N=C(\C)NC(=O)c1cn(-c2cnc3ccccc3c2)cc1C
InChI	InChI=1S/C22H19N3O.C21H19N3.C18H10BrN5O2.C17H11N5O.2C17H16N4O.C14H10N6O.C2H4O2/c1-15(26)14-19-16(2)25(24-22(19)17-8-4-3-5-9-17)21-12-13-23-20-11-7-6-10-18(20)21;1-3-17-15(2)24(23-21(17)16-9-5-4-6-10-16)20-13-14-22-19-12-8-7-11-18(19)20;19-13-9-23(14-6-8-21-15-12(14)5-7-20-15)22-16(13)24-17(25)10-3-1-2-4-11(10)18(24)26;1-11-12(9-18)17(15-7-4-8-23-15)21-22(11)16-10-19-13-5-2-3-6-14(13)20-16;21-11-9-21(10-15(11)17(22)20-12(2)18)14-7-13-5-3-4-6-16(13)19-8-14;1-8(21)13-9(6-15)14(16)20(19-13)12-7-17-10-4-2-3-5-11(10)18-12;1-2(3)4/h3-13H,14H2,1-2H3;4-14H,3H2,1-2H3;1-9H,(H,20,21);2-8,10H,1H3;23-10H,1-2H3,(H2,18,20,22);2-5,7H,16H2,1H3;1H3,(H,3,4)
InChIKey	IXTFKXPCZMTRQN-UHFFFAOYSA-N
XLogP	23.74
TPSA	532.22 Å²
H-Bond Donors	7
H-Bond Acceptors	34
Rotatable Bonds	17
Heavy Atoms	168
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2287.35
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one?

The IUPAC name of acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one (CID 160738682) is acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one.

What is the SMILES notation for acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one?

The canonical SMILES for acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one is CC(=O)Cc1c(-c2ccccc2)nn(-c2ccnc3ccccc23)c1C.CC(=O)O.CC(=O)c1nn(-c2cnc3ccccc3n2)c(N)c1C#N.CCc1c(-c2ccccc2)nn(-c2ccnc3ccccc23)c1C.Cc1c(C#N)c(-c2ccco2)nn1-c1cnc2ccccc2n1.O=C1c2ccccc2C(=O)N1c1nn(-c2ccnc3[nH]ccc23)cc1Br.[H]/N=C(\C)NC(=O)c1cn(-c2cnc3ccccc3c2)cc1C.[H]/N=C(\C)NC(=O)c1cn(-c2cnc3ccccc3c2)cc1C.

What is the InChIKey of acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one?

The InChIKey is IXTFKXPCZMTRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O.C21H19N3.C18H10BrN5O2.C17H11N5O.2C17H16N4O.C14H10N6O.C2H4O2/c1-15(26)14-19-16(2)25(24-22(19)17-8-4-3-5-9-17)21-12-13-23-20-11-7-6-10-18(20)21;1-3-17-15(2)24(23-21(17)16-9-5-4-6-10-16)20-13-14-22-19-12-8-7-11-18(19)20;19-13-9-23(14-6-8-21-15-12(14)5-7-20-15)22-16(13)24-17(25)10-3-1-2-4-11(10)18(24)26;1-11-12(9-18)17(15-7-4-8-23-15)21-22(11)16-10-19-13-5-2-3-6-14(13)20-16;2*1-11-9-21(10-15(11)17(22)20-12(2)18)14-7-13-5-3-4-6-16(13)19-8-14;1-8(21)13-9(6-15)14(16)20(19-13)12-7-17-10-4-2-3-5-11(10)18-12;1-2(3)4/h3-13H,14H2,1-2H3;4-14H,3H2,1-2H3;1-9H,(H,20,21);2-8,10H,1H3;2*3-10H,1-2H3,(H2,18,20,22);2-5,7H,16H2,1H3;1H3,(H,3,4).

What are the key properties of acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one?

Where does this data come from?

All data for acetic acid;3-acetyl-5-amino-1-quinoxalin-2-ylpyrazole-4-carbonitrile;2-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]isoindole-1,3-dione;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);4-(4-ethyl-5-methyl-3-phenylpyrazol-1-yl)quinoline;3-(furan-2-yl)-5-methyl-1-quinoxalin-2-ylpyrazole-4-carbonitrile;1-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)propan-2-one is sourced from PubChem (CID 160738682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).