N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

C21H17BrClF4N3O2 — CID 19284224

IUPACN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C21H17BrClF4N3O2/c22-17-10-30(9-13-4-6-16(23)7-5-13)29-18(17)28-19(31)15-3-1-2-14(8-15)11-32-12-21(26,27)20(24)25/h1-8,10,20H,9,11-12H2,(H,28,29,31)
InChIKeyPJPCBDXHVHYCHS-UHFFFAOYSA-N
MW534.74 g/mol
LogP6.02
Rot. Bonds9

About N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (PubChem CID 19284224) has the molecular formula C21H17BrClF4N3O2 and a molecular weight of 534.74 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
PubChem CID19284224
Molecular FormulaC21H17BrClF4N3O2
Molecular Weight534.74 g/mol
Exact Mass533.01
IUPAC NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C21H17BrClF4N3O2/c22-17-10-30(9-13-4-6-16(23)7-5-13)29-18(17)28-19(31)15-3-1-2-14(8-15)11-32-12-21(26,27)20(24)25/h1-8,10,20H,9,11-12H2,(H,28,29,31)
InChIKeyPJPCBDXHVHYCHS-UHFFFAOYSA-N
XLogP6.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19407248
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19287273
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide
CID 19394542
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19400086
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19286751
N-(1-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19405030
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19285860
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(2-bromophenoxy)methyl]benzamide
CID 19345085
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide
CID 19284353
1-ethyl-N-methyl-4-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-3-carboxamide
CID 19410736
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19394593

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (CID 19284224) is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.
What is the SMILES notation for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The canonical SMILES for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1cccc(COCC(F)(F)C(F)F)c1.
What is the InChIKey of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The InChIKey is PJPCBDXHVHYCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClF4N3O2/c22-17-10-30(9-13-4-6-16(23)7-5-13)29-18(17)28-19(31)15-3-1-2-14(8-15)11-32-12-21(26,27)20(24)25/h1-8,10,20H,9,11-12H2,(H,28,29,31).
What are the key properties of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide has a molecular weight of 534.74 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is sourced from PubChem (CID 19284224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).