1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea

C23H26FN5OS — CID 42193982

IUPAC1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESCSc1ccc(CN2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C23H26FN5OS/c1-31-21-7-5-17(6-8-21)16-28-13-10-20(11-14-28)29-22(9-12-25-29)27-23(30)26-19-4-2-3-18(24)15-19/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H2,26,27,30)
InChIKeyYADVCVXTSIQLIC-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.23
Rot. Bonds6

About 1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea

1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 42193982) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID42193982
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESCSc1ccc(CN2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C23H26FN5OS/c1-31-21-7-5-17(6-8-21)16-28-13-10-20(11-14-28)29-22(9-12-25-29)27-23(30)26-19-4-2-3-18(24)15-19/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H2,26,27,30)
InChIKeyYADVCVXTSIQLIC-UHFFFAOYSA-N
XLogP5.23
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea (CID 42193982) is 1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea is CSc1ccc(CN2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is YADVCVXTSIQLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-31-21-7-5-17(6-8-21)16-28-13-10-20(11-14-28)29-22(9-12-25-29)27-23(30)26-19-4-2-3-18(24)15-19/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H2,26,27,30).
What are the key properties of 1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 439.56 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 42193982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).