ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate

C16H21FN2O4 — CID 145347361

IUPACethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate
SMILESCC.COCCOc1c(C(=O)OC)cnn1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN2O4.C2H6/c1-19-7-8-21-13-12(14(18)20-2)9-16-17(13)11-5-3-10(15)4-6-11;1-2/h3-6,9H,7-8H2,1-2H3;1-2H3
InChIKeyJZLDUCVREBVNTL-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.85
Rot. Bonds6

About ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate

ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate (PubChem CID 145347361) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate
PubChem CID145347361
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Nameethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate
SMILESCC.COCCOc1c(C(=O)OC)cnn1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN2O4.C2H6/c1-19-7-8-21-13-12(14(18)20-2)9-16-17(13)11-5-3-10(15)4-6-11;1-2/h3-6,9H,7-8H2,1-2H3;1-2H3
InChIKeyJZLDUCVREBVNTL-UHFFFAOYSA-N
XLogP2.85
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate
CID 130223044
methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate
CID 130223313
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
5-fluoro-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
CID 115034303
methyl 1-(4-fluorophenyl)-6-propan-2-ylindazole-5-carboxylate
CID 67005486
methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate
CID 87040238
N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide
CID 42153757
N-[2-(4-chlorophenoxy)ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 39627748
methyl 1-(4-fluorophenyl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 25247950
dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
N-(2-bromoprop-2-enyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 47438698
N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31855056

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate?
The IUPAC name of ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate (CID 145347361) is ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate.
What is the SMILES notation for ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate?
The canonical SMILES for ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate is CC.COCCOc1c(C(=O)OC)cnn1-c1ccc(F)cc1.
What is the InChIKey of ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate?
The InChIKey is JZLDUCVREBVNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4.C2H6/c1-19-7-8-21-13-12(14(18)20-2)9-16-17(13)11-5-3-10(15)4-6-11;1-2/h3-6,9H,7-8H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate?
ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate has a molecular weight of 324.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazole-4-carboxylate is sourced from PubChem (CID 145347361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).