3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol

C18H17F3N4O — CID 139405818

IUPAC3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol
SMILESCCc1cc(O)ccc1Nc1cc(-c2ccc(NC(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C18H17F3N4O/c1-2-11-9-14(26)7-8-15(11)22-17-10-16(24-25-17)12-3-5-13(6-4-12)23-18(19,20)21/h3-10,23,26H,2H2,1H3,(H2,22,24,25)
InChIKeyCSIVWQFVRLKAOY-UHFFFAOYSA-N
MW362.36 g/mol
LogP5.02
Rot. Bonds5

About 3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol

3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol (PubChem CID 139405818) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol.

Molecular Properties

Compound Name3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol
PubChem CID139405818
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol
SMILESCCc1cc(O)ccc1Nc1cc(-c2ccc(NC(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C18H17F3N4O/c1-2-11-9-14(26)7-8-15(11)22-17-10-16(24-25-17)12-3-5-13(6-4-12)23-18(19,20)21/h3-10,23,26H,2H2,1H3,(H2,22,24,25)
InChIKeyCSIVWQFVRLKAOY-UHFFFAOYSA-N
XLogP5.02
TPSA72.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.36
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol?
The IUPAC name of 3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol (CID 139405818) is 3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol.
What is the SMILES notation for 3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol?
The canonical SMILES for 3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol is CCc1cc(O)ccc1Nc1cc(-c2ccc(NC(F)(F)F)cc2)[nH]n1.
What is the InChIKey of 3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol?
The InChIKey is CSIVWQFVRLKAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-2-11-9-14(26)7-8-15(11)22-17-10-16(24-25-17)12-3-5-13(6-4-12)23-18(19,20)21/h3-10,23,26H,2H2,1H3,(H2,22,24,25).
What are the key properties of 3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol?
3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol has a molecular weight of 362.36 g/mol, XLogP of 5.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[5-[4-(trifluoromethylamino)phenyl]-1H-pyrazol-3-yl]amino]phenol is sourced from PubChem (CID 139405818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).