1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one

C58H78N8O5 — CID 145091300

About 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one

1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one (PubChem CID 145091300) has the molecular formula C58H78N8O5 and a molecular weight of 967.31 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one.

Molecular Properties

• Compound Name: 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one
• PubChem CID: 145091300
• Molecular Formula: C58H78N8O5
• Molecular Weight: 967.31 g/mol
• Exact Mass: 966.61
• IUPAC Name: 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one
• SMILES: CC.CC.CC(=O)N1CCc2c(c(Nc3cccc(-c4ccc(CO)cc4)c3)nn2CC2CC2)C1.CC(C)=O.CCCCCn1nc(Nc2cccc(-c3cccc(C(C)O)c3)c2)c2c1CCN(C=O)C2
• InChI: InChI=1S/C26H32N4O2.C25H28N4O2.C3H6O.2C2H6/c1-3-4-5-13-30-25-12-14-29(18-31)17-24(25)26(28-30)27-23-11-7-10-22(16-23)21-9-6-8-20(15-21)19(2)32;1-17(31)28-12-11-24-23(15-28)25(27-29(24)14-18-5-6-18)26-22-4-2-3-21(13-22)20-9-7-19(16-30)8-10-20;1-3(2)4;2*1-2/h6-11,15-16,18-19,32H,3-5,12-14,17H2,1-2H3,(H,27,28);2-4,7-10,13,18,30H,5-6,11-12,14-16H2,1H3,(H,26,27);1-2H3;2*1-2H3
• InChIKey: MJTUYPZUZLETQC-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 157.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.31
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one?

The IUPAC name of 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one (CID 145091300) is 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one.

What is the SMILES notation for 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one?

The canonical SMILES for 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one is CC.CC.CC(=O)N1CCc2c(c(Nc3cccc(-c4ccc(CO)cc4)c3)nn2CC2CC2)C1.CC(C)=O.CCCCCn1nc(Nc2cccc(-c3cccc(C(C)O)c3)c2)c2c1CCN(C=O)C2.

What is the InChIKey of 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one?

The InChIKey is MJTUYPZUZLETQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2.C25H28N4O2.C3H6O.2C2H6/c1-3-4-5-13-30-25-12-14-29(18-31)17-24(25)26(28-30)27-23-11-7-10-22(16-23)21-9-6-8-20(15-21)19(2)32;1-17(31)28-12-11-24-23(15-28)25(27-29(24)14-18-5-6-18)26-22-4-2-3-21(13-22)20-9-7-19(16-30)8-10-20;1-3(2)4;2*1-2/h6-11,15-16,18-19,32H,3-5,12-14,17H2,1-2H3,(H,27,28);2-4,7-10,13,18,30H,5-6,11-12,14-16H2,1H3,(H,26,27);1-2H3;2*1-2H3.

What are the key properties of 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one?

1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one has a molecular weight of 967.31 g/mol, XLogP of 11.80, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyclopropylmethyl)-3-[3-[4-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;ethane;3-[3-[3-(1-hydroxyethyl)phenyl]anilino]-1-pentyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde;propan-2-one is sourced from PubChem (CID 145091300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).