methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate

C18H17FN2O3S — CID 58657269

IUPACmethyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccn(CCOCc3ccc(F)cc3)n2)s1
InChIInChI=1S/C18H17FN2O3S/c1-23-18(22)17-7-6-16(25-17)15-8-9-21(20-15)10-11-24-12-13-2-4-14(19)5-3-13/h2-9H,10-12H2,1H3
InChIKeyYHKVSVOVBQCBBJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.75
Rot. Bonds7

About methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate

methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate (PubChem CID 58657269) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate
PubChem CID58657269
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Namemethyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccn(CCOCc3ccc(F)cc3)n2)s1
InChIInChI=1S/C18H17FN2O3S/c1-23-18(22)17-7-6-16(25-17)15-8-9-21(20-15)10-11-24-12-13-2-4-14(19)5-3-13/h2-9H,10-12H2,1H3
InChIKeyYHKVSVOVBQCBBJ-UHFFFAOYSA-N
XLogP3.75
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate (CID 58657269) is methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccn(CCOCc3ccc(F)cc3)n2)s1.
What is the InChIKey of methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate?
The InChIKey is YHKVSVOVBQCBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-23-18(22)17-7-6-16(25-17)15-8-9-21(20-15)10-11-24-12-13-2-4-14(19)5-3-13/h2-9H,10-12H2,1H3.
What are the key properties of methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate?
methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[2-[(4-fluorophenyl)methoxy]ethyl]pyrazol-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 58657269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).