4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid

C27H17F3N6O3 — CID 90874003

IUPAC4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(C(=O)N(c3cccnn3)n3nc(-c4cccnc4)cc3C(F)(F)F)c2)cc1
InChIInChI=1S/C27H17F3N6O3/c28-27(29,30)23-15-22(21-6-2-12-31-16-21)34-36(23)35(24-7-3-13-32-33-24)25(37)20-5-1-4-19(14-20)17-8-10-18(11-9-17)26(38)39/h1-16H,(H,38,39)
InChIKeyVEZQMVDDCPJSJO-UHFFFAOYSA-N
MW530.47 g/mol
LogP5.23
Rot. Bonds6

About 4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid

4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid (PubChem CID 90874003) has the molecular formula C27H17F3N6O3 and a molecular weight of 530.47 g/mol. Its IUPAC name is 4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
PubChem CID90874003
Molecular FormulaC27H17F3N6O3
Molecular Weight530.47 g/mol
Exact Mass530.13
IUPAC Name4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(C(=O)N(c3cccnn3)n3nc(-c4cccnc4)cc3C(F)(F)F)c2)cc1
InChIInChI=1S/C27H17F3N6O3/c28-27(29,30)23-15-22(21-6-2-12-31-16-21)34-36(23)35(24-7-3-13-32-33-24)25(37)20-5-1-4-19(14-20)17-8-10-18(11-9-17)26(38)39/h1-16H,(H,38,39)
InChIKeyVEZQMVDDCPJSJO-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 4-[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 4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid (CID 90874003) is 4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(C(=O)N(c3cccnn3)n3nc(-c4cccnc4)cc3C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
The InChIKey is VEZQMVDDCPJSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O3/c28-27(29,30)23-15-22(21-6-2-12-31-16-21)34-36(23)35(24-7-3-13-32-33-24)25(37)20-5-1-4-19(14-20)17-8-10-18(11-9-17)26(38)39/h1-16H,(H,38,39).
What are the key properties of 4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
4-[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 4-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 90874003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).