N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide

C18H24ClN3O — CID 141463755

IUPACN-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide
SMILESCC(C)c1cc(Cl)nnc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24ClN3O/c1-10(2)14-6-15(19)21-22-16(14)17(23)20-18-7-11-3-12(8-18)5-13(4-11)9-18/h6,10-13H,3-5,7-9H2,1-2H3,(H,20,23)
InChIKeyRGLHTRJMWKRFSF-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.95
Rot. Bonds3

About N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide

N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide (PubChem CID 141463755) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide
PubChem CID141463755
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC NameN-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide
SMILESCC(C)c1cc(Cl)nnc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24ClN3O/c1-10(2)14-6-15(19)21-22-16(14)17(23)20-18-7-11-3-12(8-18)5-13(4-11)9-18/h6,10-13H,3-5,7-9H2,1-2H3,(H,20,23)
InChIKeyRGLHTRJMWKRFSF-UHFFFAOYSA-N
XLogP3.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide (CID 141463755) is N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide is CC(C)c1cc(Cl)nnc1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide?
The InChIKey is RGLHTRJMWKRFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-10(2)14-6-15(19)21-22-16(14)17(23)20-18-7-11-3-12(8-18)5-13(4-11)9-18/h6,10-13H,3-5,7-9H2,1-2H3,(H,20,23).
What are the key properties of N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide?
N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide has a molecular weight of 333.86 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide is sourced from PubChem (CID 141463755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).