6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid

C30H24N10O6 — CID 102155568

About 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid

6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid (PubChem CID 102155568) has the molecular formula C30H24N10O6 and a molecular weight of 620.59 g/mol. Its IUPAC name is 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 102155568
• Molecular Formula: C30H24N10O6
• Molecular Weight: 620.59 g/mol
• Exact Mass: 620.19
• IUPAC Name: 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(-n2ccc(CN(Cc3ccn(-c4cccc(C(=O)O)n4)n3)Cc3ccn(-c4cccc(C(=O)O)n4)n3)n2)n1
• InChI: InChI=1S/C30H24N10O6/c41-28(42)22-4-1-7-25(31-22)38-13-10-19(34-38)16-37(17-20-11-14-39(35-20)26-8-2-5-23(32-26)29(43)44)18-21-12-15-40(36-21)27-9-3-6-24(33-27)30(45)46/h1-15H,16-18H2,(H,41,42)(H,43,44)(H,45,46)
• InChIKey: RWSUPLVMUIHMFV-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 207.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.59
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid (CID 102155568) is 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-n2ccc(CN(Cc3ccn(-c4cccc(C(=O)O)n4)n3)Cc3ccn(-c4cccc(C(=O)O)n4)n3)n2)n1.

What is the InChIKey of 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid?

The InChIKey is RWSUPLVMUIHMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N10O6/c41-28(42)22-4-1-7-25(31-22)38-13-10-19(34-38)16-37(17-20-11-14-39(35-20)26-8-2-5-23(32-26)29(43)44)18-21-12-15-40(36-21)27-9-3-6-24(33-27)30(45)46/h1-15H,16-18H2,(H,41,42)(H,43,44)(H,45,46).

What are the key properties of 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid?

6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid has a molecular weight of 620.59 g/mol, XLogP of 2.73, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[bis[[1-(6-carboxy-2-pyridinyl)pyrazol-3-yl]methyl]amino]methyl]pyrazol-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 102155568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).