3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol

C20H16F3N5O — CID 139392007

IUPAC3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol
SMILESCc1cc(O)ccc1Nc1cc(-c2ccc(-c3cn[nH]c3C(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C20H16F3N5O/c1-11-8-14(29)6-7-16(11)25-18-9-17(26-27-18)13-4-2-12(3-5-13)15-10-24-28-19(15)20(21,22)23/h2-10,29H,1H3,(H,24,28)(H2,25,26,27)
InChIKeyUSNNMDPHCRROHW-UHFFFAOYSA-N
MW399.38 g/mol
LogP5.24
Rot. Bonds4

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

3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol (PubChem CID 139392007) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol.

Molecular Properties

Compound Name3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol
PubChem CID139392007
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol
SMILESCc1cc(O)ccc1Nc1cc(-c2ccc(-c3cn[nH]c3C(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C20H16F3N5O/c1-11-8-14(29)6-7-16(11)25-18-9-17(26-27-18)13-4-2-12(3-5-13)15-10-24-28-19(15)20(21,22)23/h2-10,29H,1H3,(H,24,28)(H2,25,26,27)
InChIKeyUSNNMDPHCRROHW-UHFFFAOYSA-N
XLogP5.24
TPSA89.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol?
The IUPAC name of 3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol (CID 139392007) is 3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol.
What is the SMILES notation for 3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol?
The canonical SMILES for 3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol is Cc1cc(O)ccc1Nc1cc(-c2ccc(-c3cn[nH]c3C(F)(F)F)cc2)[nH]n1.
What is the InChIKey of 3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol?
The InChIKey is USNNMDPHCRROHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-11-8-14(29)6-7-16(11)25-18-9-17(26-27-18)13-4-2-12(3-5-13)15-10-24-28-19(15)20(21,22)23/h2-10,29H,1H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol?
3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol has a molecular weight of 399.38 g/mol, XLogP of 5.24, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[5-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazol-3-yl]amino]phenol is sourced from PubChem (CID 139392007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).