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

C24H20ClF6N3O5S — CID 19852112

IUPACethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(SC(=O)OC)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H20ClF6N3O5S/c1-4-39-19(35)22(2)12-33(32-18(22)13-5-10-16(17(25)11-13)24(29,30)31)20(36)34(40-21(37)38-3)15-8-6-14(7-9-15)23(26,27)28/h5-11H,4,12H2,1-3H3
InChIKeyZBTGMWWLMNWAOG-UHFFFAOYSA-N
MW611.95 g/mol
LogP7.01
Rot. Bonds4

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

ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852112) has the molecular formula C24H20ClF6N3O5S and a molecular weight of 611.95 g/mol. Its IUPAC name is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852112
Molecular FormulaC24H20ClF6N3O5S
Molecular Weight611.95 g/mol
Exact Mass611.07
IUPAC Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(SC(=O)OC)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H20ClF6N3O5S/c1-4-39-19(35)22(2)12-33(32-18(22)13-5-10-16(17(25)11-13)24(29,30)31)20(36)34(40-21(37)38-3)15-8-6-14(7-9-15)23(26,27)28/h5-11H,4,12H2,1-3H3
InChIKeyZBTGMWWLMNWAOG-UHFFFAOYSA-N
XLogP7.01
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.95
LogP ≤ 57.01
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 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852112) is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)N(SC(=O)OC)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is ZBTGMWWLMNWAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF6N3O5S/c1-4-39-19(35)22(2)12-33(32-18(22)13-5-10-16(17(25)11-13)24(29,30)31)20(36)34(40-21(37)38-3)15-8-6-14(7-9-15)23(26,27)28/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 611.95 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methoxycarbonylsulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).