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

C23H22BrClF3N3O3S — CID 19852124

IUPACmethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(CCCSC)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H22BrClF3N3O3S/c1-34-20(32)22(10-3-11-35-2)13-31(21(33)29-16-7-5-15(24)6-8-16)30-19(22)14-4-9-17(18(25)12-14)23(26,27)28/h4-9,12H,3,10-11,13H2,1-2H3,(H,29,33)
InChIKeyZTTUYGGYKQRKCU-UHFFFAOYSA-N
MW592.87 g/mol
LogP6.68
Rot. Bonds7

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

methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate (PubChem CID 19852124) has the molecular formula C23H22BrClF3N3O3S and a molecular weight of 592.87 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate
PubChem CID19852124
Molecular FormulaC23H22BrClF3N3O3S
Molecular Weight592.87 g/mol
Exact Mass591.02
IUPAC Namemethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(CCCSC)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H22BrClF3N3O3S/c1-34-20(32)22(10-3-11-35-2)13-31(21(33)29-16-7-5-15(24)6-8-16)30-19(22)14-4-9-17(18(25)12-14)23(26,27)28/h4-9,12H,3,10-11,13H2,1-2H3,(H,29,33)
InChIKeyZTTUYGGYKQRKCU-UHFFFAOYSA-N
XLogP6.68
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate?
The IUPAC name of methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate (CID 19852124) is methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate is COC(=O)C1(CCCSC)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate?
The InChIKey is ZTTUYGGYKQRKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClF3N3O3S/c1-34-20(32)22(10-3-11-35-2)13-31(21(33)29-16-7-5-15(24)6-8-16)30-19(22)14-4-9-17(18(25)12-14)23(26,27)28/h4-9,12H,3,10-11,13H2,1-2H3,(H,29,33).
What are the key properties of methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate?
methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate has a molecular weight of 592.87 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(3-methylsulfanylpropyl)-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).