ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate

C26H28BrClF3N3O3S — CID 139656621

IUPACethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate
SMILESCCOC(=O)N(C(=O)CN1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C26H28BrClF3N3O3S/c1-4-37-24(36)34(19-9-7-18(27)8-10-19)22(35)15-33-16-25(2,12-5-13-38-3)23(32-33)17-6-11-20(21(28)14-17)26(29,30)31/h6-11,14H,4-5,12-13,15-16H2,1-3H3
InChIKeyZORKNDISNUHJMY-UHFFFAOYSA-N
MW634.95 g/mol
LogP7.48
Rot. Bonds9

About ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate

ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate (PubChem CID 139656621) has the molecular formula C26H28BrClF3N3O3S and a molecular weight of 634.95 g/mol. Its IUPAC name is ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate
PubChem CID139656621
Molecular FormulaC26H28BrClF3N3O3S
Molecular Weight634.95 g/mol
Exact Mass633.07
IUPAC Nameethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate
SMILESCCOC(=O)N(C(=O)CN1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C26H28BrClF3N3O3S/c1-4-37-24(36)34(19-9-7-18(27)8-10-19)22(35)15-33-16-25(2,12-5-13-38-3)23(32-33)17-6-11-20(21(28)14-17)26(29,30)31/h6-11,14H,4-5,12-13,15-16H2,1-3H3
InChIKeyZORKNDISNUHJMY-UHFFFAOYSA-N
XLogP7.48
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.95
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate?
The IUPAC name of ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate (CID 139656621) is ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate.
What is the SMILES notation for ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate?
The canonical SMILES for ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate is CCOC(=O)N(C(=O)CN1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1.
What is the InChIKey of ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate?
The InChIKey is ZORKNDISNUHJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClF3N3O3S/c1-4-37-24(36)34(19-9-7-18(27)8-10-19)22(35)15-33-16-25(2,12-5-13-38-3)23(32-33)17-6-11-20(21(28)14-17)26(29,30)31/h6-11,14H,4-5,12-13,15-16H2,1-3H3.
What are the key properties of ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate?
ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate has a molecular weight of 634.95 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate is sourced from PubChem (CID 139656621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).