3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide

C19H26FN3OS — CID 127026381

IUPAC3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
SMILESCC(C)n1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIInChI=1S/C19H26FN3OS/c1-14(2)23-18(19(24)21-11-5-3-4-6-12-25)13-17(22-23)15-7-9-16(20)10-8-15/h7-10,13-14,25H,3-6,11-12H2,1-2H3,(H,21,24)
InChIKeyYTRJFDITQSAHOF-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.49
Rot. Bonds9

About 3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide (PubChem CID 127026381) has the molecular formula C19H26FN3OS and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
PubChem CID127026381
Molecular FormulaC19H26FN3OS
Molecular Weight363.50 g/mol
Exact Mass363.18
IUPAC Name3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
SMILESCC(C)n1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIInChI=1S/C19H26FN3OS/c1-14(2)23-18(19(24)21-11-5-3-4-6-12-25)13-17(22-23)15-7-9-16(20)10-8-15/h7-10,13-14,25H,3-6,11-12H2,1-2H3,(H,21,24)
InChIKeyYTRJFDITQSAHOF-UHFFFAOYSA-N
XLogP4.49
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.49
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 3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide (CID 127026381) is 3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide is CC(C)n1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS.
What is the InChIKey of 3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The InChIKey is YTRJFDITQSAHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3OS/c1-14(2)23-18(19(24)21-11-5-3-4-6-12-25)13-17(22-23)15-7-9-16(20)10-8-15/h7-10,13-14,25H,3-6,11-12H2,1-2H3,(H,21,24).
What are the key properties of 3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide has a molecular weight of 363.50 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-propan-2-yl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide is sourced from PubChem (CID 127026381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).