N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C36H24BBrCl2F10N6O4 — CID 157074878

IUPACN-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)c(C(F)(F)F)n1.Cn1cc(C(=O)Nc2ccc(F)cc2Br)c(C(F)(F)F)n1.OB(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H11ClF5N3O.C12H8BrF4N3O.C6H5BClFO2/c1-27-8-12(16(26-27)18(22,23)24)17(28)25-15-5-3-10(20)7-11(15)9-2-4-14(21)13(19)6-9;1-20-5-7(10(19-20)12(15,16)17)11(21)18-9-3-2-6(14)4-8(9)13;8-5-3-4(7(10)11)1-2-6(5)9/h2-8H,1H3,(H,25,28);2-5H,1H3,(H,18,21);1-3,10-11H
InChIKeyACVZIPRGUDWRIV-UHFFFAOYSA-N
MW956.23 g/mol
LogP9.04
Rot. Bonds6

About N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 157074878) has the molecular formula C36H24BBrCl2F10N6O4 and a molecular weight of 956.23 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID157074878
Molecular FormulaC36H24BBrCl2F10N6O4
Molecular Weight956.23 g/mol
Exact Mass954.04
IUPAC NameN-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)c(C(F)(F)F)n1.Cn1cc(C(=O)Nc2ccc(F)cc2Br)c(C(F)(F)F)n1.OB(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H11ClF5N3O.C12H8BrF4N3O.C6H5BClFO2/c1-27-8-12(16(26-27)18(22,23)24)17(28)25-15-5-3-10(20)7-11(15)9-2-4-14(21)13(19)6-9;1-20-5-7(10(19-20)12(15,16)17)11(21)18-9-3-2-6(14)4-8(9)13;8-5-3-4(7(10)11)1-2-6(5)9/h2-8H,1H3,(H,25,28);2-5H,1H3,(H,18,21);1-3,10-11H
InChIKeyACVZIPRGUDWRIV-UHFFFAOYSA-N
XLogP9.04
TPSA134.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.23
LogP ≤ 59.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-2-(4-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66917224
N-[2-(4-acetylphenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 21084524
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 67374092
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 138694028
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008385
N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 24897093
1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150231794
N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86827659
N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 132576443

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 157074878) is N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)c(C(F)(F)F)n1.Cn1cc(C(=O)Nc2ccc(F)cc2Br)c(C(F)(F)F)n1.OB(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ACVZIPRGUDWRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF5N3O.C12H8BrF4N3O.C6H5BClFO2/c1-27-8-12(16(26-27)18(22,23)24)17(28)25-15-5-3-10(20)7-11(15)9-2-4-14(21)13(19)6-9;1-20-5-7(10(19-20)12(15,16)17)11(21)18-9-3-2-6(14)4-8(9)13;8-5-3-4(7(10)11)1-2-6(5)9/h2-8H,1H3,(H,25,28);2-5H,1H3,(H,18,21);1-3,10-11H.
What are the key properties of N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 956.23 g/mol, XLogP of 9.04, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;(3-chloro-4-fluorophenyl)boronic acid;N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 157074878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).