1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide

C18H24FN3OS — CID 127027393

IUPAC1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
SMILESCCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIInChI=1S/C18H24FN3OS/c1-2-22-17(18(23)20-11-5-3-4-6-12-24)13-16(21-22)14-7-9-15(19)10-8-14/h7-10,13,24H,2-6,11-12H2,1H3,(H,20,23)
InChIKeySRSXMZWHWKHNQD-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.93
Rot. Bonds9

About 1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide

1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide (PubChem CID 127027393) has the molecular formula C18H24FN3OS and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
PubChem CID127027393
Molecular FormulaC18H24FN3OS
Molecular Weight349.48 g/mol
Exact Mass349.16
IUPAC Name1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
SMILESCCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIInChI=1S/C18H24FN3OS/c1-2-22-17(18(23)20-11-5-3-4-6-12-24)13-16(21-22)14-7-9-15(19)10-8-14/h7-10,13,24H,2-6,11-12H2,1H3,(H,20,23)
InChIKeySRSXMZWHWKHNQD-UHFFFAOYSA-N
XLogP3.93
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide (CID 127027393) is 1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide is CCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS.
What is the InChIKey of 1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The InChIKey is SRSXMZWHWKHNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3OS/c1-2-22-17(18(23)20-11-5-3-4-6-12-24)13-16(21-22)14-7-9-15(19)10-8-14/h7-10,13,24H,2-6,11-12H2,1H3,(H,20,23).
What are the key properties of 1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-fluorophenyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide is sourced from PubChem (CID 127027393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).