5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide

C27H19Cl2N7O2 — CID 118497172

IUPAC5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCc1ccnnc1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C27H19Cl2N7O2/c28-21-13-22(29)20(12-19(21)23-8-4-5-10-30-23)26(37)34-25-14-24(35-36(25)18-6-2-1-3-7-18)27(38)31-15-17-9-11-32-33-16-17/h1-14,16H,15H2,(H,31,38)(H,34,37)
InChIKeyXKSCHHZFNMISAD-UHFFFAOYSA-N
MW544.40 g/mol
LogP5.21
Rot. Bonds7

About 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide

5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide (PubChem CID 118497172) has the molecular formula C27H19Cl2N7O2 and a molecular weight of 544.40 g/mol. Its IUPAC name is 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide
PubChem CID118497172
Molecular FormulaC27H19Cl2N7O2
Molecular Weight544.40 g/mol
Exact Mass543.10
IUPAC Name5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCc1ccnnc1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C27H19Cl2N7O2/c28-21-13-22(29)20(12-19(21)23-8-4-5-10-30-23)26(37)34-25-14-24(35-36(25)18-6-2-1-3-7-18)27(38)31-15-17-9-11-32-33-16-17/h1-14,16H,15H2,(H,31,38)(H,34,37)
InChIKeyXKSCHHZFNMISAD-UHFFFAOYSA-N
XLogP5.21
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.40
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide (CID 118497172) is 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide is O=C(NCc1ccnnc1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is XKSCHHZFNMISAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N7O2/c28-21-13-22(29)20(12-19(21)23-8-4-5-10-30-23)26(37)34-25-14-24(35-36(25)18-6-2-1-3-7-18)27(38)31-15-17-9-11-32-33-16-17/h1-14,16H,15H2,(H,31,38)(H,34,37).
What are the key properties of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide?
5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 544.40 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyridazin-4-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118497172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).