N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide

C18H10ClF6N3O2 — CID 11744452

IUPACN-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide
SMILESO=C(Nc1cccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIInChI=1S/C18H10ClF6N3O2/c19-9-4-5-13(29)12(6-9)16(30)26-10-2-1-3-11(7-10)28-15(18(23,24)25)8-14(27-28)17(20,21)22/h1-8,29H,(H,26,30)
InChIKeyXVANJZQLKJKBQI-UHFFFAOYSA-N
MW449.74 g/mol
LogP5.52
Rot. Bonds3

About N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide

N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide (PubChem CID 11744452) has the molecular formula C18H10ClF6N3O2 and a molecular weight of 449.74 g/mol. Its IUPAC name is N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide
PubChem CID11744452
Molecular FormulaC18H10ClF6N3O2
Molecular Weight449.74 g/mol
Exact Mass449.04
IUPAC NameN-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide
SMILESO=C(Nc1cccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIInChI=1S/C18H10ClF6N3O2/c19-9-4-5-13(29)12(6-9)16(30)26-10-2-1-3-11(7-10)28-15(18(23,24)25)8-14(27-28)17(20,21)22/h1-8,29H,(H,26,30)
InChIKeyXVANJZQLKJKBQI-UHFFFAOYSA-N
XLogP5.52
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.74
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide?
The IUPAC name of N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide (CID 11744452) is N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide?
The canonical SMILES for N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide is O=C(Nc1cccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(Cl)ccc1O.
What is the InChIKey of N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide?
The InChIKey is XVANJZQLKJKBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF6N3O2/c19-9-4-5-13(29)12(6-9)16(30)26-10-2-1-3-11(7-10)28-15(18(23,24)25)8-14(27-28)17(20,21)22/h1-8,29H,(H,26,30).
What are the key properties of N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide?
N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide has a molecular weight of 449.74 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-chloro-2-hydroxybenzamide is sourced from PubChem (CID 11744452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).