N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide

C18H26ClN3O — CID 4772434

IUPACN-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide
SMILESCC(NC(=O)CCn1cc(Cl)cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26ClN3O/c1-12(21-17(23)2-3-22-11-16(19)10-20-22)18-7-13-4-14(8-18)6-15(5-13)9-18/h10-15H,2-9H2,1H3,(H,21,23)
InChIKeyFKMQJUAWHPKMFN-UHFFFAOYSA-N
MW335.88 g/mol
LogP3.65
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide

N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide (PubChem CID 4772434) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide
PubChem CID4772434
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide
SMILESCC(NC(=O)CCn1cc(Cl)cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26ClN3O/c1-12(21-17(23)2-3-22-11-16(19)10-20-22)18-7-13-4-14(8-18)6-15(5-13)9-18/h10-15H,2-9H2,1H3,(H,21,23)
InChIKeyFKMQJUAWHPKMFN-UHFFFAOYSA-N
XLogP3.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide (CID 4772434) is N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide is CC(NC(=O)CCn1cc(Cl)cn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide?
The InChIKey is FKMQJUAWHPKMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-12(21-17(23)2-3-22-11-16(19)10-20-22)18-7-13-4-14(8-18)6-15(5-13)9-18/h10-15H,2-9H2,1H3,(H,21,23).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide?
N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide has a molecular weight of 335.88 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide is sourced from PubChem (CID 4772434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).