but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine

C28H29ClN4O5 — CID 67801004

About but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine

but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 67801004) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 67801004
• Molecular Formula: C28H29ClN4O5
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.18
• IUPAC Name: but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)c3ncccc23)cc1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C24H25ClN4O.C4H4O4/c1-28(2)15-4-16-30-21-12-8-19(9-13-21)23-22-5-3-14-26-24(22)29(27-23)17-18-6-10-20(25)11-7-18;5-3(6)1-2-4(7)8/h3,5-14H,4,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: ACUCBKLLTKVYOC-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine (CID 67801004) is but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)c3ncccc23)cc1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine?

The InChIKey is ACUCBKLLTKVYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O.C4H4O4/c1-28(2)15-4-16-30-21-12-8-19(9-13-21)23-22-5-3-14-26-24(22)29(27-23)17-18-6-10-20(25)11-7-18;5-3(6)1-2-4(7)8/h3,5-14H,4,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine?

but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 537.02 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 67801004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).