2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide

C18H25FN4O — CID 171131064

IUPAC2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1ncc(C=NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1F
InChIInChI=1S/C18H25FN4O/c1-2-23-17(19)15(11-21-23)10-20-22-16(24)9-18-6-12-3-13(7-18)5-14(4-12)8-18/h10-14H,2-9H2,1H3,(H,22,24)
InChIKeyXFYLJIBSQWQSHJ-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.10
Rot. Bonds5

About 2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide

2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide (PubChem CID 171131064) has the molecular formula C18H25FN4O and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
PubChem CID171131064
Molecular FormulaC18H25FN4O
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC Name2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1ncc(C=NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1F
InChIInChI=1S/C18H25FN4O/c1-2-23-17(19)15(11-21-23)10-20-22-16(24)9-18-6-12-3-13(7-18)5-14(4-12)8-18/h10-14H,2-9H2,1H3,(H,22,24)
InChIKeyXFYLJIBSQWQSHJ-UHFFFAOYSA-N
XLogP3.10
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide (CID 171131064) is 2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide is CCn1ncc(C=NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1F.
What is the InChIKey of 2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is XFYLJIBSQWQSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O/c1-2-23-17(19)15(11-21-23)10-20-22-16(24)9-18-6-12-3-13(7-18)5-14(4-12)8-18/h10-14H,2-9H2,1H3,(H,22,24).
What are the key properties of 2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 332.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 171131064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).