1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C19H15BrF2IN3O2 — CID 155303125

IUPAC1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2cc(Br)cc(I)c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C19H15BrF2IN3O2/c1-10-16(17(27)24-14-5-3-4-11(6-14)19(2,21)22)18(28)26(25-10)15-8-12(20)7-13(23)9-15/h3-9,16H,1-2H3,(H,24,27)
InChIKeyRQOXYGXVEAWZOP-UHFFFAOYSA-N
MW562.15 g/mol
LogP5.14
Rot. Bonds4

About 1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 155303125) has the molecular formula C19H15BrF2IN3O2 and a molecular weight of 562.15 g/mol. Its IUPAC name is 1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID155303125
Molecular FormulaC19H15BrF2IN3O2
Molecular Weight562.15 g/mol
Exact Mass560.94
IUPAC Name1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2cc(Br)cc(I)c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C19H15BrF2IN3O2/c1-10-16(17(27)24-14-5-3-4-11(6-14)19(2,21)22)18(28)26(25-10)15-8-12(20)7-13(23)9-15/h3-9,16H,1-2H3,(H,24,27)
InChIKeyRQOXYGXVEAWZOP-UHFFFAOYSA-N
XLogP5.14
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.15
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443205
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-(5-methyl-1,3-oxazol-2-yl)phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443002
1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139443043
1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311354
2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124632165
N-[3-[cyclobutyl(difluoro)methyl]phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311274
N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155721653
N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide
CID 139433247
N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303769
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide
CID 139433221
N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303856

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of 1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 155303125) is 1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CC1=NN(c2cc(Br)cc(I)c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of 1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is RQOXYGXVEAWZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2IN3O2/c1-10-16(17(27)24-14-5-3-4-11(6-14)19(2,21)22)18(28)26(25-10)15-8-12(20)7-13(23)9-15/h3-9,16H,1-2H3,(H,24,27).
What are the key properties of 1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 562.15 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 155303125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).