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

C22H18BrClF3N3O4 — CID 19852059

IUPACethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(C=O)c2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H18BrClF3N3O4/c1-3-34-19(32)21(2)11-30(20(33)29(12-31)15-7-5-14(23)6-8-15)28-18(21)13-4-9-16(17(24)10-13)22(25,26)27/h4-10,12H,3,11H2,1-2H3
InChIKeyQXXDYRSZWGILGJ-UHFFFAOYSA-N
MW560.75 g/mol
LogP5.49
Rot. Bonds5

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

ethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852059) has the molecular formula C22H18BrClF3N3O4 and a molecular weight of 560.75 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852059
Molecular FormulaC22H18BrClF3N3O4
Molecular Weight560.75 g/mol
Exact Mass559.01
IUPAC Nameethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(C=O)c2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H18BrClF3N3O4/c1-3-34-19(32)21(2)11-30(20(33)29(12-31)15-7-5-14(23)6-8-15)28-18(21)13-4-9-16(17(24)10-13)22(25,26)27/h4-10,12H,3,11H2,1-2H3
InChIKeyQXXDYRSZWGILGJ-UHFFFAOYSA-N
XLogP5.49
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852059) is ethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)N(C=O)c2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is QXXDYRSZWGILGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClF3N3O4/c1-3-34-19(32)21(2)11-30(20(33)29(12-31)15-7-5-14(23)6-8-15)28-18(21)13-4-9-16(17(24)10-13)22(25,26)27/h4-10,12H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 560.75 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)-formylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).