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

C23H22BrClF3N3O2S — CID 19852114

IUPAC4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
SMILESCSCCCC1(C(C)=O)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H22BrClF3N3O2S/c1-14(32)22(10-3-11-34-2)13-31(21(33)29-17-7-5-16(24)6-8-17)30-20(22)15-4-9-18(19(25)12-15)23(26,27)28/h4-9,12H,3,10-11,13H2,1-2H3,(H,29,33)
InChIKeyGHXHPWRFQFSXKP-UHFFFAOYSA-N
MW576.87 g/mol
LogP7.09
Rot. Bonds7

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

4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (PubChem CID 19852114) has the molecular formula C23H22BrClF3N3O2S and a molecular weight of 576.87 g/mol. Its IUPAC name is 4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
PubChem CID19852114
Molecular FormulaC23H22BrClF3N3O2S
Molecular Weight576.87 g/mol
Exact Mass575.03
IUPAC Name4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
SMILESCSCCCC1(C(C)=O)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H22BrClF3N3O2S/c1-14(32)22(10-3-11-34-2)13-31(21(33)29-17-7-5-16(24)6-8-17)30-20(22)15-4-9-18(19(25)12-15)23(26,27)28/h4-9,12H,3,10-11,13H2,1-2H3,(H,29,33)
InChIKeyGHXHPWRFQFSXKP-UHFFFAOYSA-N
XLogP7.09
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (CID 19852114) is 4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is CSCCCC1(C(C)=O)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The InChIKey is GHXHPWRFQFSXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClF3N3O2S/c1-14(32)22(10-3-11-34-2)13-31(21(33)29-17-7-5-16(24)6-8-17)30-20(22)15-4-9-18(19(25)12-15)23(26,27)28/h4-9,12H,3,10-11,13H2,1-2H3,(H,29,33).
What are the key properties of 4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide has a molecular weight of 576.87 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).