1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone

C56H60ClN17O6S2 — CID 158045418

IUPAC1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone
SMILESCC(C)c1nn(-c2cccc(N(C)C)c2)c2nc(C(=O)CS(=O)(=O)CCCCl)cc(-c3ccc(N=[N+]=[N-])cc3)c12.CC(C)c1nn(-c2cccc(N(C)C)c2)c2nc(C(=O)CS(=O)(=O)CCCN=[N+]=[N-])cc(-c3ccc(N=[N+]=[N-])cc3)c12
InChIInChI=1S/C28H30ClN7O3S.C28H30N10O3S/c1-18(2)27-26-23(19-9-11-20(12-10-19)32-34-30)16-24(25(37)17-40(38,39)14-6-13-29)31-28(26)36(33-27)22-8-5-7-21(15-22)35(3)4;1-18(2)27-26-23(19-9-11-20(12-10-19)33-36-30)16-24(25(39)17-42(40,41)14-6-13-31-35-29)32-28(26)38(34-27)22-8-5-7-21(15-22)37(3)4/h5,7-12,15-16,18H,6,13-14,17H2,1-4H3;5,7-12,15-16,18H,6,13-14,17H2,1-4H3
InChIKeyFIVREYNGWLYZME-UHFFFAOYSA-N
MW1166.80 g/mol
LogP12.96
Rot. Bonds23

About 1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone

1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone (PubChem CID 158045418) has the molecular formula C56H60ClN17O6S2 and a molecular weight of 1166.80 g/mol. Its IUPAC name is 1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone
PubChem CID158045418
Molecular FormulaC56H60ClN17O6S2
Molecular Weight1166.80 g/mol
Exact Mass1165.40
IUPAC Name1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone
SMILESCC(C)c1nn(-c2cccc(N(C)C)c2)c2nc(C(=O)CS(=O)(=O)CCCCl)cc(-c3ccc(N=[N+]=[N-])cc3)c12.CC(C)c1nn(-c2cccc(N(C)C)c2)c2nc(C(=O)CS(=O)(=O)CCCN=[N+]=[N-])cc(-c3ccc(N=[N+]=[N-])cc3)c12
InChIInChI=1S/C28H30ClN7O3S.C28H30N10O3S/c1-18(2)27-26-23(19-9-11-20(12-10-19)32-34-30)16-24(25(37)17-40(38,39)14-6-13-29)31-28(26)36(33-27)22-8-5-7-21(15-22)35(3)4;1-18(2)27-26-23(19-9-11-20(12-10-19)33-36-30)16-24(25(39)17-42(40,41)14-6-13-31-35-29)32-28(26)38(34-27)22-8-5-7-21(15-22)37(3)4/h5,7-12,15-16,18H,6,13-14,17H2,1-4H3;5,7-12,15-16,18H,6,13-14,17H2,1-4H3
InChIKeyFIVREYNGWLYZME-UHFFFAOYSA-N
XLogP12.96
TPSA316.60 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.80
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone?
The IUPAC name of 1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone (CID 158045418) is 1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone.
What is the SMILES notation for 1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone?
The canonical SMILES for 1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone is CC(C)c1nn(-c2cccc(N(C)C)c2)c2nc(C(=O)CS(=O)(=O)CCCCl)cc(-c3ccc(N=[N+]=[N-])cc3)c12.CC(C)c1nn(-c2cccc(N(C)C)c2)c2nc(C(=O)CS(=O)(=O)CCCN=[N+]=[N-])cc(-c3ccc(N=[N+]=[N-])cc3)c12.
What is the InChIKey of 1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone?
The InChIKey is FIVREYNGWLYZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O3S.C28H30N10O3S/c1-18(2)27-26-23(19-9-11-20(12-10-19)32-34-30)16-24(25(37)17-40(38,39)14-6-13-29)31-28(26)36(33-27)22-8-5-7-21(15-22)35(3)4;1-18(2)27-26-23(19-9-11-20(12-10-19)33-36-30)16-24(25(39)17-42(40,41)14-6-13-31-35-29)32-28(26)38(34-27)22-8-5-7-21(15-22)37(3)4/h5,7-12,15-16,18H,6,13-14,17H2,1-4H3;5,7-12,15-16,18H,6,13-14,17H2,1-4H3.
What are the key properties of 1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone?
1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone has a molecular weight of 1166.80 g/mol, XLogP of 12.96, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-azidopropylsulfonyl)ethanone;1-[4-(4-azidophenyl)-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-(3-chloropropylsulfonyl)ethanone is sourced from PubChem (CID 158045418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).