N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide

C18H23N3OS — CID 139539414

IUPACN-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide
SMILESCn1ncc(NC(=O)C2CCCCC2)c1SCc1ccccc1
InChIInChI=1S/C18H23N3OS/c1-21-18(23-13-14-8-4-2-5-9-14)16(12-19-21)20-17(22)15-10-6-3-7-11-15/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3,(H,20,22)
InChIKeyOJPVZGPKNVZBTJ-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.23
Rot. Bonds5

About N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide

N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide (PubChem CID 139539414) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide
PubChem CID139539414
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC NameN-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide
SMILESCn1ncc(NC(=O)C2CCCCC2)c1SCc1ccccc1
InChIInChI=1S/C18H23N3OS/c1-21-18(23-13-14-8-4-2-5-9-14)16(12-19-21)20-17(22)15-10-6-3-7-11-15/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3,(H,20,22)
InChIKeyOJPVZGPKNVZBTJ-UHFFFAOYSA-N
XLogP4.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide (CID 139539414) is N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide is Cn1ncc(NC(=O)C2CCCCC2)c1SCc1ccccc1.
What is the InChIKey of N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide?
The InChIKey is OJPVZGPKNVZBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-21-18(23-13-14-8-4-2-5-9-14)16(12-19-21)20-17(22)15-10-6-3-7-11-15/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3,(H,20,22).
What are the key properties of N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide?
N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide has a molecular weight of 329.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide is sourced from PubChem (CID 139539414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).