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

C20H16BrClF3N3O3 — CID 19852709

IUPACmethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H16BrClF3N3O3/c1-19(17(29)31-2)10-28(18(30)26-13-6-4-12(21)5-7-13)27-16(19)11-3-8-14(15(22)9-11)20(23,24)25/h3-9H,10H2,1-2H3,(H,26,30)
InChIKeyOZPPQOFOJRLJOI-UHFFFAOYSA-N
MW518.72 g/mol
LogP5.55
Rot. Bonds3

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

methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852709) has the molecular formula C20H16BrClF3N3O3 and a molecular weight of 518.72 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852709
Molecular FormulaC20H16BrClF3N3O3
Molecular Weight518.72 g/mol
Exact Mass517.00
IUPAC Namemethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H16BrClF3N3O3/c1-19(17(29)31-2)10-28(18(30)26-13-6-4-12(21)5-7-13)27-16(19)11-3-8-14(15(22)9-11)20(23,24)25/h3-9H,10H2,1-2H3,(H,26,30)
InChIKeyOZPPQOFOJRLJOI-UHFFFAOYSA-N
XLogP5.55
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
CID 154247421
methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852243
ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate
CID 19852419
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide
CID 19852722
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852392
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852206
4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 88626951
ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
CID 19852160
ethyl 2-[(4-bromophenyl)-(2-methoxy-2-oxoacetyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852551
ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852403
methyl 2-[(4-chlorophenyl)carbamoyl]-4-methyl-5-phenyl-3H-pyrazole-4-carboxylate
CID 19852461
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate
CID 152541398

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852709) is methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate is COC(=O)C1(C)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is OZPPQOFOJRLJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClF3N3O3/c1-19(17(29)31-2)10-28(18(30)26-13-6-4-12(21)5-7-13)27-16(19)11-3-8-14(15(22)9-11)20(23,24)25/h3-9H,10H2,1-2H3,(H,26,30).
What are the key properties of methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?
methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 518.72 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).