N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide

C15H20ClN3O — CID 4768042

IUPACN-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide
SMILESO=C(CCl)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C15H20ClN3O/c16-9-14(20)17-13-1-2-19(18-13)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H,17,18,20)
InChIKeyDNTAUARATQNBNX-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.99
Rot. Bonds3

About N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide

N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide (PubChem CID 4768042) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide
PubChem CID4768042
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC NameN-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide
SMILESO=C(CCl)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C15H20ClN3O/c16-9-14(20)17-13-1-2-19(18-13)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H,17,18,20)
InChIKeyDNTAUARATQNBNX-UHFFFAOYSA-N
XLogP2.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide (CID 4768042) is N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide is O=C(CCl)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide?
The InChIKey is DNTAUARATQNBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-9-14(20)17-13-1-2-19(18-13)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H,17,18,20).
What are the key properties of N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide?
N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide has a molecular weight of 293.80 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide is sourced from PubChem (CID 4768042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).