[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C21H21ClFN3O3 — CID 46693471

IUPAC[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3c(C)nn(C)c3Cl)c2C)cc1F
InChIInChI=1S/C21H21ClFN3O3/c1-11-6-7-15(9-17(11)23)26-12(2)8-16(14(26)4)18(27)10-29-21(28)19-13(3)24-25(5)20(19)22/h6-9H,10H2,1-5H3
InChIKeyPRTOHYOXLCMLHQ-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.28
Rot. Bonds5

About [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 46693471) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID46693471
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3c(C)nn(C)c3Cl)c2C)cc1F
InChIInChI=1S/C21H21ClFN3O3/c1-11-6-7-15(9-17(11)23)26-12(2)8-16(14(26)4)18(27)10-29-21(28)19-13(3)24-25(5)20(19)22/h6-9H,10H2,1-5H3
InChIKeyPRTOHYOXLCMLHQ-UHFFFAOYSA-N
XLogP4.28
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066947
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46819109
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605081
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 166181591
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776710
[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55998812
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 55449682
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 41351015
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 38850200
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 3570784
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394576

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 46693471) is [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3c(C)nn(C)c3Cl)c2C)cc1F.
What is the InChIKey of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is PRTOHYOXLCMLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-11-6-7-15(9-17(11)23)26-12(2)8-16(14(26)4)18(27)10-29-21(28)19-13(3)24-25(5)20(19)22/h6-9H,10H2,1-5H3.
What are the key properties of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 417.87 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 46693471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).