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

C27H22N14O6 — CID 167013397

IUPAC1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid
SMILESO=C(Nc1cn(CCCn2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)n2)nc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C27H22N14O6/c42-24(16-2-4-20(34-32-16)38-10-6-28-14-38)30-18-12-40(36-22(18)26(44)45)8-1-9-41-13-19(23(37-41)27(46)47)31-25(43)17-3-5-21(35-33-17)39-11-7-29-15-39/h2-7,10-15H,1,8-9H2,(H,30,42)(H,31,43)(H,44,45)(H,46,47)
InChIKeyKCLWBHVRXGJWIF-UHFFFAOYSA-N
MW638.57 g/mol
LogP1.02
Rot. Bonds12

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

1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid (PubChem CID 167013397) has the molecular formula C27H22N14O6 and a molecular weight of 638.57 g/mol. Its IUPAC name is 1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid
PubChem CID167013397
Molecular FormulaC27H22N14O6
Molecular Weight638.57 g/mol
Exact Mass638.18
IUPAC Name1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid
SMILESO=C(Nc1cn(CCCn2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)n2)nc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C27H22N14O6/c42-24(16-2-4-20(34-32-16)38-10-6-28-14-38)30-18-12-40(36-22(18)26(44)45)8-1-9-41-13-19(23(37-41)27(46)47)31-25(43)17-3-5-21(35-33-17)39-11-7-29-15-39/h2-7,10-15H,1,8-9H2,(H,30,42)(H,31,43)(H,44,45)(H,46,47)
InChIKeyKCLWBHVRXGJWIF-UHFFFAOYSA-N
XLogP1.02
TPSA255.64 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.57
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid (CID 167013397) is 1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid is O=C(Nc1cn(CCCn2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)n2)nc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid?
The InChIKey is KCLWBHVRXGJWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N14O6/c42-24(16-2-4-20(34-32-16)38-10-6-28-14-38)30-18-12-40(36-22(18)26(44)45)8-1-9-41-13-19(23(37-41)27(46)47)31-25(43)17-3-5-21(35-33-17)39-11-7-29-15-39/h2-7,10-15H,1,8-9H2,(H,30,42)(H,31,43)(H,44,45)(H,46,47).
What are the key properties of 1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid?
1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid has a molecular weight of 638.57 g/mol, XLogP of 1.02, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 167013397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).