4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol

C19H11F9N2O2 — CID 137183407

IUPAC4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol
SMILESCn1nc(C(F)(F)F)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccc(O)cc1O
InChIInChI=1S/C19H11F9N2O2/c1-30-15(12-3-2-11(31)7-13(12)32)14(16(29-30)19(26,27)28)8-4-9(17(20,21)22)6-10(5-8)18(23,24)25/h2-7,31-32H,1H3
InChIKeyGSCHKKVCBGKCEN-UHFFFAOYSA-N
MW470.29 g/mol
LogP6.22
Rot. Bonds2

About 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol

4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol (PubChem CID 137183407) has the molecular formula C19H11F9N2O2 and a molecular weight of 470.29 g/mol. Its IUPAC name is 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol
PubChem CID137183407
Molecular FormulaC19H11F9N2O2
Molecular Weight470.29 g/mol
Exact Mass470.07
IUPAC Name4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol
SMILESCn1nc(C(F)(F)F)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccc(O)cc1O
InChIInChI=1S/C19H11F9N2O2/c1-30-15(12-3-2-11(31)7-13(12)32)14(16(29-30)19(26,27)28)8-4-9(17(20,21)22)6-10(5-8)18(23,24)25/h2-7,31-32H,1H3
InChIKeyGSCHKKVCBGKCEN-UHFFFAOYSA-N
XLogP6.22
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.29
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol (CID 137183407) is 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol is Cn1nc(C(F)(F)F)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccc(O)cc1O.
What is the InChIKey of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol?
The InChIKey is GSCHKKVCBGKCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F9N2O2/c1-30-15(12-3-2-11(31)7-13(12)32)14(16(29-30)19(26,27)28)8-4-9(17(20,21)22)6-10(5-8)18(23,24)25/h2-7,31-32H,1H3.
What are the key properties of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol?
4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol has a molecular weight of 470.29 g/mol, XLogP of 6.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 137183407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).