N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide

C18H10ClF6N3O — CID 2740687

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H10ClF6N3O/c19-11-3-1-10(2-4-11)16(29)26-12-5-7-13(8-6-12)28-15(18(23,24)25)9-14(27-28)17(20,21)22/h1-9H,(H,26,29)
InChIKeyYXIFDERYVOQAKL-UHFFFAOYSA-N
MW433.74 g/mol
LogP5.82
Rot. Bonds3

About N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide (PubChem CID 2740687) has the molecular formula C18H10ClF6N3O and a molecular weight of 433.74 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide
PubChem CID2740687
Molecular FormulaC18H10ClF6N3O
Molecular Weight433.74 g/mol
Exact Mass433.04
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H10ClF6N3O/c19-11-3-1-10(2-4-11)16(29)26-12-5-7-13(8-6-12)28-15(18(23,24)25)9-14(27-28)17(20,21)22/h1-9H,(H,26,29)
InChIKeyYXIFDERYVOQAKL-UHFFFAOYSA-N
XLogP5.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.74
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide (CID 2740687) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide?
The InChIKey is YXIFDERYVOQAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF6N3O/c19-11-3-1-10(2-4-11)16(29)26-12-5-7-13(8-6-12)28-15(18(23,24)25)9-14(27-28)17(20,21)22/h1-9H,(H,26,29).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide has a molecular weight of 433.74 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 2740687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).