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

C17H9BrF6N4O — CID 44589037

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cncc(Br)c1
InChIInChI=1S/C17H9BrF6N4O/c18-10-5-9(7-25-8-10)15(29)26-11-1-3-12(4-2-11)28-14(17(22,23)24)6-13(27-28)16(19,20)21/h1-8H,(H,26,29)
InChIKeyMTAQJCKTOXNWKQ-UHFFFAOYSA-N
MW479.18 g/mol
LogP5.32
Rot. Bonds3

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

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide (PubChem CID 44589037) has the molecular formula C17H9BrF6N4O and a molecular weight of 479.18 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide
PubChem CID44589037
Molecular FormulaC17H9BrF6N4O
Molecular Weight479.18 g/mol
Exact Mass477.99
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cncc(Br)c1
InChIInChI=1S/C17H9BrF6N4O/c18-10-5-9(7-25-8-10)15(29)26-11-1-3-12(4-2-11)28-14(17(22,23)24)6-13(27-28)16(19,20)21/h1-8H,(H,26,29)
InChIKeyMTAQJCKTOXNWKQ-UHFFFAOYSA-N
XLogP5.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.18
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide (CID 44589037) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cncc(Br)c1.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide?
The InChIKey is MTAQJCKTOXNWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF6N4O/c18-10-5-9(7-25-8-10)15(29)26-11-1-3-12(4-2-11)28-14(17(22,23)24)6-13(27-28)16(19,20)21/h1-8H,(H,26,29).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide has a molecular weight of 479.18 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-5-bromopyridine-3-carboxamide is sourced from PubChem (CID 44589037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).