N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide

C21H18BrClF3N3O — CID 19852722

IUPACN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide
SMILESC=CCC1(C)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H18BrClF3N3O/c1-3-10-20(2)12-29(19(30)27-15-7-5-14(22)6-8-15)28-18(20)13-4-9-16(17(23)11-13)21(24,25)26/h3-9,11H,1,10,12H2,2H3,(H,27,30)
InChIKeyWSIPETUBXWTCAA-UHFFFAOYSA-N
MW500.75 g/mol
LogP6.96
Rot. Bonds4

About N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide

N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide (PubChem CID 19852722) has the molecular formula C21H18BrClF3N3O and a molecular weight of 500.75 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide
PubChem CID19852722
Molecular FormulaC21H18BrClF3N3O
Molecular Weight500.75 g/mol
Exact Mass499.03
IUPAC NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide
SMILESC=CCC1(C)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H18BrClF3N3O/c1-3-10-20(2)12-29(19(30)27-15-7-5-14(22)6-8-15)28-18(20)13-4-9-16(17(23)11-13)21(24,25)26/h3-9,11H,1,10,12H2,2H3,(H,27,30)
InChIKeyWSIPETUBXWTCAA-UHFFFAOYSA-N
XLogP6.96
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852709
ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate
CID 19852419
N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
CID 19852566
N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide
CID 139656131
ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
CID 19852160
5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
CID 19852377
4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 88626951
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852392
5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide
CID 19852618
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate
CID 152541398
4-benzyl-N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852790
methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate
CID 19852505

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide (CID 19852722) is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide is C=CCC1(C)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide?
The InChIKey is WSIPETUBXWTCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClF3N3O/c1-3-10-20(2)12-29(19(30)27-15-7-5-14(22)6-8-15)28-18(20)13-4-9-16(17(23)11-13)21(24,25)26/h3-9,11H,1,10,12H2,2H3,(H,27,30).
What are the key properties of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide has a molecular weight of 500.75 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).