N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide

C20H30N4OS — CID 46204757

IUPACN-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide
SMILESCn1cc(NC(=O)CCCCCCCCCCS)c(-c2ccccn2)n1
InChIInChI=1S/C20H30N4OS/c1-24-16-18(20(23-24)17-12-9-10-14-21-17)22-19(25)13-8-6-4-2-3-5-7-11-15-26/h9-10,12,14,16,26H,2-8,11,13,15H2,1H3,(H,22,25)
InChIKeyYXYSYXRHVQDMAT-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.86
Rot. Bonds12

About N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide

N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide (PubChem CID 46204757) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide.

Molecular Properties

Compound NameN-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide
PubChem CID46204757
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC NameN-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide
SMILESCn1cc(NC(=O)CCCCCCCCCCS)c(-c2ccccn2)n1
InChIInChI=1S/C20H30N4OS/c1-24-16-18(20(23-24)17-12-9-10-14-21-17)22-19(25)13-8-6-4-2-3-5-7-11-15-26/h9-10,12,14,16,26H,2-8,11,13,15H2,1H3,(H,22,25)
InChIKeyYXYSYXRHVQDMAT-UHFFFAOYSA-N
XLogP4.86
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide?
The IUPAC name of N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide (CID 46204757) is N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide.
What is the SMILES notation for N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide?
The canonical SMILES for N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide is Cn1cc(NC(=O)CCCCCCCCCCS)c(-c2ccccn2)n1.
What is the InChIKey of N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide?
The InChIKey is YXYSYXRHVQDMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-24-16-18(20(23-24)17-12-9-10-14-21-17)22-19(25)13-8-6-4-2-3-5-7-11-15-26/h9-10,12,14,16,26H,2-8,11,13,15H2,1H3,(H,22,25).
What are the key properties of N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide?
N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide has a molecular weight of 374.55 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide is sourced from PubChem (CID 46204757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).