1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid

C30H28N14O6 — CID 167013394

IUPAC1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid
SMILESO=C(Nc1cn(CCCCCCn2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)n2)nc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C30H28N14O6/c45-27(19-5-7-23(37-35-19)41-13-9-31-17-41)33-21-15-43(39-25(21)29(47)48)11-3-1-2-4-12-44-16-22(26(40-44)30(49)50)34-28(46)20-6-8-24(38-36-20)42-14-10-32-18-42/h5-10,13-18H,1-4,11-12H2,(H,33,45)(H,34,46)(H,47,48)(H,49,50)
InChIKeyDPXOEHFPQMOFGZ-UHFFFAOYSA-N
MW680.65 g/mol
LogP2.19
Rot. Bonds15

About 1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid

1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid (PubChem CID 167013394) has the molecular formula C30H28N14O6 and a molecular weight of 680.65 g/mol. Its IUPAC name is 1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid
PubChem CID167013394
Molecular FormulaC30H28N14O6
Molecular Weight680.65 g/mol
Exact Mass680.23
IUPAC Name1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid
SMILESO=C(Nc1cn(CCCCCCn2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)n2)nc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C30H28N14O6/c45-27(19-5-7-23(37-35-19)41-13-9-31-17-41)33-21-15-43(39-25(21)29(47)48)11-3-1-2-4-12-44-16-22(26(40-44)30(49)50)34-28(46)20-6-8-24(38-36-20)42-14-10-32-18-42/h5-10,13-18H,1-4,11-12H2,(H,33,45)(H,34,46)(H,47,48)(H,49,50)
InChIKeyDPXOEHFPQMOFGZ-UHFFFAOYSA-N
XLogP2.19
TPSA255.64 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.65
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid (CID 167013394) is 1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid is O=C(Nc1cn(CCCCCCn2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)n2)nc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid?
The InChIKey is DPXOEHFPQMOFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N14O6/c45-27(19-5-7-23(37-35-19)41-13-9-31-17-41)33-21-15-43(39-25(21)29(47)48)11-3-1-2-4-12-44-16-22(26(40-44)30(49)50)34-28(46)20-6-8-24(38-36-20)42-14-10-32-18-42/h5-10,13-18H,1-4,11-12H2,(H,33,45)(H,34,46)(H,47,48)(H,49,50).
What are the key properties of 1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid?
1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid has a molecular weight of 680.65 g/mol, XLogP of 2.19, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 167013394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).