1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide

C31H31ClN6O5 — CID 122632979

About 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide

1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide (PubChem CID 122632979) has the molecular formula C31H31ClN6O5 and a molecular weight of 603.08 g/mol. Its IUPAC name is 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide
• PubChem CID: 122632979
• Molecular Formula: C31H31ClN6O5
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.20
• IUPAC Name: 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide
• SMILES: CCOc1cn(-c2ccc(Cl)c(CN(C)C)c2)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
• InChI: InChI=1S/C31H31ClN6O5/c1-6-42-28-18-38(20-7-9-23(32)19(13-20)17-37(2)3)36-30(28)31(39)35-29-10-8-21(16-34-29)43-25-11-12-33-24-15-27(41-5)26(40-4)14-22(24)25/h7-16,18H,6,17H2,1-5H3,(H,34,35,39)
• InChIKey: LDXUPPGHPRCVBO-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide?

The IUPAC name of 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide (CID 122632979) is 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide?

The canonical SMILES for 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide is CCOc1cn(-c2ccc(Cl)c(CN(C)C)c2)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1.

What is the InChIKey of 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide?

The InChIKey is LDXUPPGHPRCVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O5/c1-6-42-28-18-38(20-7-9-23(32)19(13-20)17-37(2)3)36-30(28)31(39)35-29-10-8-21(16-34-29)43-25-11-12-33-24-15-27(41-5)26(40-4)14-22(24)25/h7-16,18H,6,17H2,1-5H3,(H,34,35,39).

What are the key properties of 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide?

1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide has a molecular weight of 603.08 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide is sourced from PubChem (CID 122632979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).