methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C21H23FN4O3 — CID 55891890

IUPACmethyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)c(C)c1C(=O)OC
InChIInChI=1S/C21H23FN4O3/c1-6-16-18(21(28)29-5)13(4)19(24-16)20(27)23-14-7-8-17(15(22)10-14)26-12(3)9-11(2)25-26/h7-10,24H,6H2,1-5H3,(H,23,27)
InChIKeyZUNGQGJVMMYXGY-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.87
Rot. Bonds5

About methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 55891890) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID55891890
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Namemethyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)c(C)c1C(=O)OC
InChIInChI=1S/C21H23FN4O3/c1-6-16-18(21(28)29-5)13(4)19(24-16)20(27)23-14-7-8-17(15(22)10-14)26-12(3)9-11(2)25-26/h7-10,24H,6H2,1-5H3,(H,23,27)
InChIKeyZUNGQGJVMMYXGY-UHFFFAOYSA-N
XLogP3.87
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2-ethyl-4-methyl-5-[(2-methyl-1,3-benzoxazol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17456589
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide
CID 119731551
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-(ethylsulfamoyl)-2-fluorobenzamide
CID 55991390
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119731550
methyl 2-ethyl-5-[[3-[(2-fluorophenyl)sulfamoyl]-4-methylphenyl]carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31474833
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 51085319
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-methoxy-5-sulfamoylbenzamide
CID 75404736
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55892651
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 146153671
methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 56506931
methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 47793381
methyl 2-ethyl-4-methyl-5-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 26958553

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 55891890) is methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZUNGQGJVMMYXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-6-16-18(21(28)29-5)13(4)19(24-16)20(27)23-14-7-8-17(15(22)10-14)26-12(3)9-11(2)25-26/h7-10,24H,6H2,1-5H3,(H,23,27).
What are the key properties of methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55891890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).