1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea

C23H16F6N6O2 — CID 122305139

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea
SMILESCc1ccn(-c2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nn2)n1
InChIInChI=1S/C23H16F6N6O2/c1-13-8-9-35(34-13)19-6-7-20(33-32-19)37-18-4-2-16(3-5-18)30-21(36)31-17-11-14(22(24,25)26)10-15(12-17)23(27,28)29/h2-12H,1H3,(H2,30,31,36)
InChIKeyRJRWGAZMGCTCAV-UHFFFAOYSA-N
MW522.41 g/mol
LogP6.44
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea (PubChem CID 122305139) has the molecular formula C23H16F6N6O2 and a molecular weight of 522.41 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea
PubChem CID122305139
Molecular FormulaC23H16F6N6O2
Molecular Weight522.41 g/mol
Exact Mass522.12
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea
SMILESCc1ccn(-c2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nn2)n1
InChIInChI=1S/C23H16F6N6O2/c1-13-8-9-35(34-13)19-6-7-20(33-32-19)37-18-4-2-16(3-5-18)30-21(36)31-17-11-14(22(24,25)26)10-15(12-17)23(27,28)29/h2-12H,1H3,(H2,30,31,36)
InChIKeyRJRWGAZMGCTCAV-UHFFFAOYSA-N
XLogP6.44
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.41
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea (CID 122305139) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea is Cc1ccn(-c2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nn2)n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea?
The InChIKey is RJRWGAZMGCTCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N6O2/c1-13-8-9-35(34-13)19-6-7-20(33-32-19)37-18-4-2-16(3-5-18)30-21(36)31-17-11-14(22(24,25)26)10-15(12-17)23(27,28)29/h2-12H,1H3,(H2,30,31,36).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea has a molecular weight of 522.41 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea is sourced from PubChem (CID 122305139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).