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

C23H20BrClF3N3O5S — CID 19852403

IUPACethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(SC(=O)OC)c2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H20BrClF3N3O5S/c1-4-36-19(32)22(2)12-30(29-18(22)13-5-10-16(17(25)11-13)23(26,27)28)20(33)31(37-21(34)35-3)15-8-6-14(24)7-9-15/h5-11H,4,12H2,1-3H3
InChIKeyBEBBLROLVHRPRI-UHFFFAOYSA-N
MW622.85 g/mol
LogP6.75
Rot. Bonds4

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

ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852403) has the molecular formula C23H20BrClF3N3O5S and a molecular weight of 622.85 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852403
Molecular FormulaC23H20BrClF3N3O5S
Molecular Weight622.85 g/mol
Exact Mass620.99
IUPAC Nameethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(SC(=O)OC)c2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H20BrClF3N3O5S/c1-4-36-19(32)22(2)12-30(29-18(22)13-5-10-16(17(25)11-13)23(26,27)28)20(33)31(37-21(34)35-3)15-8-6-14(24)7-9-15/h5-11H,4,12H2,1-3H3
InChIKeyBEBBLROLVHRPRI-UHFFFAOYSA-N
XLogP6.75
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852403) is ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)N(SC(=O)OC)c2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is BEBBLROLVHRPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClF3N3O5S/c1-4-36-19(32)22(2)12-30(29-18(22)13-5-10-16(17(25)11-13)23(26,27)28)20(33)31(37-21(34)35-3)15-8-6-14(24)7-9-15/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 622.85 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).