trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate

C23H22BrN3O7 — CID 134925731

IUPACtrimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C(=O)Nc2ccc(Br)cc2)N(Cc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C23H22BrN3O7/c1-32-20(28)17-18(21(29)33-2)26(13-14-7-5-4-6-8-14)27(19(17)22(30)34-3)23(31)25-16-11-9-15(24)10-12-16/h4-12,18H,13H2,1-3H3,(H,25,31)/t18-/m0/s1
InChIKeyITAHOBMPXMEZJW-SFHVURJKSA-N
MW532.35 g/mol
LogP2.86
Rot. Bonds6

About trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate

trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate (PubChem CID 134925731) has the molecular formula C23H22BrN3O7 and a molecular weight of 532.35 g/mol. Its IUPAC name is trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate
PubChem CID134925731
Molecular FormulaC23H22BrN3O7
Molecular Weight532.35 g/mol
Exact Mass531.06
IUPAC Nametrimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C(=O)Nc2ccc(Br)cc2)N(Cc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C23H22BrN3O7/c1-32-20(28)17-18(21(29)33-2)26(13-14-7-5-4-6-8-14)27(19(17)22(30)34-3)23(31)25-16-11-9-15(24)10-12-16/h4-12,18H,13H2,1-3H3,(H,25,31)/t18-/m0/s1
InChIKeyITAHOBMPXMEZJW-SFHVURJKSA-N
XLogP2.86
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 11759398
2-(4-benzyl-3-oxopiperazin-2-yl)-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 110283203
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2892399
2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide
CID 15577957
methyl 4-[[2-[(4R)-3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40591736
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013
N-(4-bromophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 16567430
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
(2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide
CID 154713687
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]-2-phenylacetamide
CID 1256496
2-(4-bromophenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 1343788

Frequently Asked Questions

What is the IUPAC name of trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate?
The IUPAC name of trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate (CID 134925731) is trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate.
What is the SMILES notation for trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate?
The canonical SMILES for trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate is COC(=O)C1=C(C(=O)OC)N(C(=O)Nc2ccc(Br)cc2)N(Cc2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate?
The InChIKey is ITAHOBMPXMEZJW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22BrN3O7/c1-32-20(28)17-18(21(29)33-2)26(13-14-7-5-4-6-8-14)27(19(17)22(30)34-3)23(31)25-16-11-9-15(24)10-12-16/h4-12,18H,13H2,1-3H3,(H,25,31)/t18-/m0/s1.
What are the key properties of trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate?
trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate has a molecular weight of 532.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate is sourced from PubChem (CID 134925731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).