2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide

C18H28N4O3S — CID 8823080

IUPAC2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N4O3S/c1-11-17(12(2)22(3)20-11)26(24,25)21-19-16(23)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h13-15,21H,4-10H2,1-3H3,(H,19,23)
InChIKeyXXBKVCPLUMKEIG-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.95
Rot. Bonds5

About 2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide

2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide (PubChem CID 8823080) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide.

Molecular Properties

Compound Name2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide
PubChem CID8823080
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N4O3S/c1-11-17(12(2)22(3)20-11)26(24,25)21-19-16(23)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h13-15,21H,4-10H2,1-3H3,(H,19,23)
InChIKeyXXBKVCPLUMKEIG-UHFFFAOYSA-N
XLogP1.95
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide?
The IUPAC name of 2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide (CID 8823080) is 2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide.
What is the SMILES notation for 2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide?
The canonical SMILES for 2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide is Cc1nn(C)c(C)c1S(=O)(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide?
The InChIKey is XXBKVCPLUMKEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-11-17(12(2)22(3)20-11)26(24,25)21-19-16(23)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h13-15,21H,4-10H2,1-3H3,(H,19,23).
What are the key properties of 2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide?
2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide has a molecular weight of 380.51 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide is sourced from PubChem (CID 8823080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).