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

C27H20BrClF5N3O4 — CID 19852160

IUPACethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(OC(F)F)cc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C27H20BrClF5N3O4/c1-2-40-23(38)26(16-4-10-19(11-5-16)41-24(30)31)14-37(25(39)35-18-8-6-17(28)7-9-18)36-22(26)15-3-12-20(21(29)13-15)27(32,33)34/h3-13,24H,2,14H2,1H3,(H,35,39)
InChIKeyOKEUPQAQELEHTP-UHFFFAOYSA-N
MW660.82 g/mol
LogP7.48
Rot. Bonds7

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

ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate (PubChem CID 19852160) has the molecular formula C27H20BrClF5N3O4 and a molecular weight of 660.82 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
PubChem CID19852160
Molecular FormulaC27H20BrClF5N3O4
Molecular Weight660.82 g/mol
Exact Mass659.02
IUPAC Nameethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(OC(F)F)cc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C27H20BrClF5N3O4/c1-2-40-23(38)26(16-4-10-19(11-5-16)41-24(30)31)14-37(25(39)35-18-8-6-17(28)7-9-18)36-22(26)15-3-12-20(21(29)13-15)27(32,33)34/h3-13,24H,2,14H2,1H3,(H,35,39)
InChIKeyOKEUPQAQELEHTP-UHFFFAOYSA-N
XLogP7.48
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate (CID 19852160) is ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate is CCOC(=O)C1(c2ccc(OC(F)F)cc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate?
The InChIKey is OKEUPQAQELEHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrClF5N3O4/c1-2-40-23(38)26(16-4-10-19(11-5-16)41-24(30)31)14-37(25(39)35-18-8-6-17(28)7-9-18)36-22(26)15-3-12-20(21(29)13-15)27(32,33)34/h3-13,24H,2,14H2,1H3,(H,35,39).
What are the key properties of ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate?
ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate has a molecular weight of 660.82 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).