N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide

C17H9ClF6N4O — CID 10137808

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cccnc1Cl
InChIInChI=1S/C17H9ClF6N4O/c18-14-11(2-1-7-25-14)15(29)26-9-3-5-10(6-4-9)28-13(17(22,23)24)8-12(27-28)16(19,20)21/h1-8H,(H,26,29)
InChIKeyBHNBIXSLHUOVEI-UHFFFAOYSA-N
MW434.73 g/mol
LogP5.21
Rot. Bonds3

About N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide (PubChem CID 10137808) has the molecular formula C17H9ClF6N4O and a molecular weight of 434.73 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide
PubChem CID10137808
Molecular FormulaC17H9ClF6N4O
Molecular Weight434.73 g/mol
Exact Mass434.04
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cccnc1Cl
InChIInChI=1S/C17H9ClF6N4O/c18-14-11(2-1-7-25-14)15(29)26-9-3-5-10(6-4-9)28-13(17(22,23)24)8-12(27-28)16(19,20)21/h1-8H,(H,26,29)
InChIKeyBHNBIXSLHUOVEI-UHFFFAOYSA-N
XLogP5.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.73
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide (CID 10137808) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cccnc1Cl.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide?
The InChIKey is BHNBIXSLHUOVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF6N4O/c18-14-11(2-1-7-25-14)15(29)26-9-3-5-10(6-4-9)28-13(17(22,23)24)8-12(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]-2-chloropyridine-3-carboxamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloropyridine-3-carboxamide has a molecular weight of 434.73 g/mol, XLogP of 5.21, 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]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 10137808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).