3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid

C27H17F3N6O3 — CID 91182083

IUPAC3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(C(=O)N(c3cccnn3)n3nc(-c4cccnc4)cc3C(F)(F)F)c2)c1
InChIInChI=1S/C27H17F3N6O3/c28-27(29,30)23-15-22(21-9-3-11-31-16-21)34-36(23)35(24-10-4-12-32-33-24)25(37)19-7-1-5-17(13-19)18-6-2-8-20(14-18)26(38)39/h1-16H,(H,38,39)
InChIKeyRQABGTFWNAQEFL-UHFFFAOYSA-N
MW530.47 g/mol
LogP5.23
Rot. Bonds6

About 3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid

3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid (PubChem CID 91182083) has the molecular formula C27H17F3N6O3 and a molecular weight of 530.47 g/mol. Its IUPAC name is 3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
PubChem CID91182083
Molecular FormulaC27H17F3N6O3
Molecular Weight530.47 g/mol
Exact Mass530.13
IUPAC Name3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(C(=O)N(c3cccnn3)n3nc(-c4cccnc4)cc3C(F)(F)F)c2)c1
InChIInChI=1S/C27H17F3N6O3/c28-27(29,30)23-15-22(21-9-3-11-31-16-21)34-36(23)35(24-10-4-12-32-33-24)25(37)19-7-1-5-17(13-19)18-6-2-8-20(14-18)26(38)39/h1-16H,(H,38,39)
InChIKeyRQABGTFWNAQEFL-UHFFFAOYSA-N
XLogP5.23
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid (CID 91182083) is 3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(C(=O)N(c3cccnn3)n3nc(-c4cccnc4)cc3C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
The InChIKey is RQABGTFWNAQEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O3/c28-27(29,30)23-15-22(21-9-3-11-31-16-21)34-36(23)35(24-10-4-12-32-33-24)25(37)19-7-1-5-17(13-19)18-6-2-8-20(14-18)26(38)39/h1-16H,(H,38,39).
What are the key properties of 3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid has a molecular weight of 530.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 91182083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).