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

C22H22BrClF3N3OS — CID 19852566

IUPACN-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
SMILESCSCCCC1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H22BrClF3N3OS/c1-21(9-4-10-32-2)13-30(20(31)28-16-6-3-5-15(23)12-16)29-19(21)14-7-8-17(18(24)11-14)22(25,26)27/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,28,31)
InChIKeyKDBKJXOSMYQKPD-UHFFFAOYSA-N
MW548.86 g/mol
LogP7.52
Rot. Bonds6

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

N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (PubChem CID 19852566) has the molecular formula C22H22BrClF3N3OS and a molecular weight of 548.86 g/mol. Its IUPAC name is N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
PubChem CID19852566
Molecular FormulaC22H22BrClF3N3OS
Molecular Weight548.86 g/mol
Exact Mass547.03
IUPAC NameN-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
SMILESCSCCCC1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H22BrClF3N3OS/c1-21(9-4-10-32-2)13-30(20(31)28-16-6-3-5-15(23)12-16)29-19(21)14-7-8-17(18(24)11-14)22(25,26)27/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,28,31)
InChIKeyKDBKJXOSMYQKPD-UHFFFAOYSA-N
XLogP7.52
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (CID 19852566) is N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is CSCCCC1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The InChIKey is KDBKJXOSMYQKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClF3N3OS/c1-21(9-4-10-32-2)13-30(20(31)28-16-6-3-5-15(23)12-16)29-19(21)14-7-8-17(18(24)11-14)22(25,26)27/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,28,31).
What are the key properties of N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide has a molecular weight of 548.86 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).