N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide

C18H23IN4O — CID 167459947

IUPACN-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C#N)(C3)C2)n1cc(I)cn1
InChIInChI=1S/C18H23IN4O/c1-17(2,23-9-14(19)8-21-23)16(24)22-15-12-3-11-4-13(15)7-18(5-11,6-12)10-20/h8-9,11-13,15H,3-7H2,1-2H3,(H,22,24)
InChIKeyCUQPBQGNJYCMQV-UHFFFAOYSA-N
MW438.31 g/mol
LogP3.06
Rot. Bonds3

About N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide

N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide (PubChem CID 167459947) has the molecular formula C18H23IN4O and a molecular weight of 438.31 g/mol. Its IUPAC name is N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide
PubChem CID167459947
Molecular FormulaC18H23IN4O
Molecular Weight438.31 g/mol
Exact Mass438.09
IUPAC NameN-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C#N)(C3)C2)n1cc(I)cn1
InChIInChI=1S/C18H23IN4O/c1-17(2,23-9-14(19)8-21-23)16(24)22-15-12-3-11-4-13(15)7-18(5-11,6-12)10-20/h8-9,11-13,15H,3-7H2,1-2H3,(H,22,24)
InChIKeyCUQPBQGNJYCMQV-UHFFFAOYSA-N
XLogP3.06
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
The IUPAC name of N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide (CID 167459947) is N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide.
What is the SMILES notation for N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
The canonical SMILES for N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide is CC(C)(C(=O)NC1C2CC3CC1CC(C#N)(C3)C2)n1cc(I)cn1.
What is the InChIKey of N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
The InChIKey is CUQPBQGNJYCMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IN4O/c1-17(2,23-9-14(19)8-21-23)16(24)22-15-12-3-11-4-13(15)7-18(5-11,6-12)10-20/h8-9,11-13,15H,3-7H2,1-2H3,(H,22,24).
What are the key properties of N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide has a molecular weight of 438.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-adamantyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide is sourced from PubChem (CID 167459947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).