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

C21H18BrClF3N3O3 — CID 19852135

IUPACethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H18BrClF3N3O3/c1-3-32-18(30)20(2)11-29(19(31)27-14-6-4-5-13(22)10-14)28-17(20)12-7-8-15(16(23)9-12)21(24,25)26/h4-10H,3,11H2,1-2H3,(H,27,31)
InChIKeyYFHBCVVBPMDHLF-UHFFFAOYSA-N
MW532.74 g/mol
LogP5.94
Rot. Bonds4

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

ethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852135) has the molecular formula C21H18BrClF3N3O3 and a molecular weight of 532.74 g/mol. Its IUPAC name is ethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852135
Molecular FormulaC21H18BrClF3N3O3
Molecular Weight532.74 g/mol
Exact Mass531.02
IUPAC Nameethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H18BrClF3N3O3/c1-3-32-18(30)20(2)11-29(19(31)27-14-6-4-5-13(22)10-14)28-17(20)12-7-8-15(16(23)9-12)21(24,25)26/h4-10H,3,11H2,1-2H3,(H,27,31)
InChIKeyYFHBCVVBPMDHLF-UHFFFAOYSA-N
XLogP5.94
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.74
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852135) is ethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is YFHBCVVBPMDHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClF3N3O3/c1-3-32-18(30)20(2)11-29(19(31)27-14-6-4-5-13(22)10-14)28-17(20)12-7-8-15(16(23)9-12)21(24,25)26/h4-10H,3,11H2,1-2H3,(H,27,31).
What are the key properties of ethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 532.74 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).