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

C20H17BrF3N3O3 — CID 154247421

IUPACmethyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C20H17BrF3N3O3/c1-19(17(28)30-2)11-27(26-16(19)12-3-7-14(21)8-4-12)18(29)25-15-9-5-13(6-10-15)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyLKIQQUDWWNWZOT-UHFFFAOYSA-N
MW484.27 g/mol
LogP4.90
Rot. Bonds3

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

methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (PubChem CID 154247421) has the molecular formula C20H17BrF3N3O3 and a molecular weight of 484.27 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
PubChem CID154247421
Molecular FormulaC20H17BrF3N3O3
Molecular Weight484.27 g/mol
Exact Mass483.04
IUPAC Namemethyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C20H17BrF3N3O3/c1-19(17(28)30-2)11-27(26-16(19)12-3-7-14(21)8-4-12)18(29)25-15-9-5-13(6-10-15)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyLKIQQUDWWNWZOT-UHFFFAOYSA-N
XLogP4.90
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.27
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852243
methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852709
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride
CID 18980972
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylic acid
CID 18980917
methyl 2-[(4-chlorophenyl)carbamoyl]-4-methyl-5-phenyl-3H-pyrazole-4-carboxylate
CID 19852461
methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate
CID 23161688
methyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656588
4-acetyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852210
ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3H-pyrazole-4-carboxylate
CID 19852419
ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 19852826
ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
CID 19852238
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide
CID 19852722

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (CID 154247421) is methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is COC(=O)C1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Br)cc1.
What is the InChIKey of methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The InChIKey is LKIQQUDWWNWZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N3O3/c1-19(17(28)30-2)11-27(26-16(19)12-3-7-14(21)8-4-12)18(29)25-15-9-5-13(6-10-15)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,29).
What are the key properties of methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate has a molecular weight of 484.27 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 154247421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).