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

C22H20BrClF3N3O3 — CID 19852419

IUPACethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(CC)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H20BrClF3N3O3/c1-3-21(19(31)33-4-2)12-30(20(32)28-15-8-6-14(23)7-9-15)29-18(21)13-5-10-16(17(24)11-13)22(25,26)27/h5-11H,3-4,12H2,1-2H3,(H,28,32)
InChIKeyBTQLXXIOIJFGTP-UHFFFAOYSA-N
MW546.77 g/mol
LogP6.33
Rot. Bonds5

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

ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate (PubChem CID 19852419) has the molecular formula C22H20BrClF3N3O3 and a molecular weight of 546.77 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate
PubChem CID19852419
Molecular FormulaC22H20BrClF3N3O3
Molecular Weight546.77 g/mol
Exact Mass545.03
IUPAC Nameethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(CC)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H20BrClF3N3O3/c1-3-21(19(31)33-4-2)12-30(20(32)28-15-8-6-14(23)7-9-15)29-18(21)13-5-10-16(17(24)11-13)22(25,26)27/h5-11H,3-4,12H2,1-2H3,(H,28,32)
InChIKeyBTQLXXIOIJFGTP-UHFFFAOYSA-N
XLogP6.33
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.77
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-ethyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate (CID 19852419) is ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(CC)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-ethyl-3H-pyrazole-4-carboxylate?
The InChIKey is BTQLXXIOIJFGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClF3N3O3/c1-3-21(19(31)33-4-2)12-30(20(32)28-15-8-6-14(23)7-9-15)29-18(21)13-5-10-16(17(24)11-13)22(25,26)27/h5-11H,3-4,12H2,1-2H3,(H,28,32).
What are the key properties of ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate?
ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate has a molecular weight of 546.77 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).