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

C27H19BrClF6N3O3 — CID 19852209

IUPACethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(C(F)(F)F)cc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C27H19BrClF6N3O3/c1-2-41-23(39)25(16-4-6-17(7-5-16)26(30,31)32)14-38(24(40)36-19-10-8-18(28)9-11-19)37-22(25)15-3-12-20(21(29)13-15)27(33,34)35/h3-13H,2,14H2,1H3,(H,36,40)
InChIKeyUROZMFGSVXEVCM-UHFFFAOYSA-N
MW662.81 g/mol
LogP7.89
Rot. Bonds5

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

ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate (PubChem CID 19852209) has the molecular formula C27H19BrClF6N3O3 and a molecular weight of 662.81 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
PubChem CID19852209
Molecular FormulaC27H19BrClF6N3O3
Molecular Weight662.81 g/mol
Exact Mass661.02
IUPAC Nameethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(C(F)(F)F)cc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C27H19BrClF6N3O3/c1-2-41-23(39)25(16-4-6-17(7-5-16)26(30,31)32)14-38(24(40)36-19-10-8-18(28)9-11-19)37-22(25)15-3-12-20(21(29)13-15)27(33,34)35/h3-13H,2,14H2,1H3,(H,36,40)
InChIKeyUROZMFGSVXEVCM-UHFFFAOYSA-N
XLogP7.89
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate (CID 19852209) is ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate is CCOC(=O)C1(c2ccc(C(F)(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-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate?
The InChIKey is UROZMFGSVXEVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrClF6N3O3/c1-2-41-23(39)25(16-4-6-17(7-5-16)26(30,31)32)14-38(24(40)36-19-10-8-18(28)9-11-19)37-22(25)15-3-12-20(21(29)13-15)27(33,34)35/h3-13H,2,14H2,1H3,(H,36,40).
What are the key properties of ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate?
ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate has a molecular weight of 662.81 g/mol, XLogP of 7.89, 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-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).