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

C25H26BrClF3N3O3S — CID 19852780

IUPACethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate
SMILESCCOC(=O)N(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C25H26BrClF3N3O3S/c1-4-36-23(35)33(18-9-7-17(26)8-10-18)22(34)32-15-24(2,12-5-13-37-3)21(31-32)16-6-11-19(20(27)14-16)25(28,29)30/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyOBASMRFKWYGJNP-UHFFFAOYSA-N
MW620.92 g/mol
LogP8.07
Rot. Bonds7

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

ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate (PubChem CID 19852780) has the molecular formula C25H26BrClF3N3O3S and a molecular weight of 620.92 g/mol. Its IUPAC name is ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate
PubChem CID19852780
Molecular FormulaC25H26BrClF3N3O3S
Molecular Weight620.92 g/mol
Exact Mass619.05
IUPAC Nameethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate
SMILESCCOC(=O)N(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C25H26BrClF3N3O3S/c1-4-36-23(35)33(18-9-7-17(26)8-10-18)22(34)32-15-24(2,12-5-13-37-3)21(31-32)16-6-11-19(20(27)14-16)25(28,29)30/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyOBASMRFKWYGJNP-UHFFFAOYSA-N
XLogP8.07
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.92
LogP ≤ 58.07
H-Bond Donors ≤ 50
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 ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate?
The IUPAC name of ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate (CID 19852780) is ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate.
What is the SMILES notation for ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate?
The canonical SMILES for ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate is CCOC(=O)N(C(=O)N1CC(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-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate?
The InChIKey is OBASMRFKWYGJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClF3N3O3S/c1-4-36-23(35)33(18-9-7-17(26)8-10-18)22(34)32-15-24(2,12-5-13-37-3)21(31-32)16-6-11-19(20(27)14-16)25(28,29)30/h6-11,14H,4-5,12-13,15H2,1-3H3.
What are the key properties of ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate?
ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate has a molecular weight of 620.92 g/mol, XLogP of 8.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate is sourced from PubChem (CID 19852780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).