N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide

C16H21IN4O — CID 167459888

IUPACN-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NC12CCC(C#N)(CC1)CC2)n1cc(I)cn1
InChIInChI=1S/C16H21IN4O/c1-14(2,21-10-12(17)9-19-21)13(22)20-16-6-3-15(11-18,4-7-16)5-8-16/h9-10H,3-8H2,1-2H3,(H,20,22)
InChIKeyFDNRPJQHWURHLC-UHFFFAOYSA-N
MW412.28 g/mol
LogP2.96
Rot. Bonds3

About N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide

N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide (PubChem CID 167459888) has the molecular formula C16H21IN4O and a molecular weight of 412.28 g/mol. Its IUPAC name is N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide
PubChem CID167459888
Molecular FormulaC16H21IN4O
Molecular Weight412.28 g/mol
Exact Mass412.08
IUPAC NameN-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NC12CCC(C#N)(CC1)CC2)n1cc(I)cn1
InChIInChI=1S/C16H21IN4O/c1-14(2,21-10-12(17)9-19-21)13(22)20-16-6-3-15(11-18,4-7-16)5-8-16/h9-10H,3-8H2,1-2H3,(H,20,22)
InChIKeyFDNRPJQHWURHLC-UHFFFAOYSA-N
XLogP2.96
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.96
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-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
The IUPAC name of N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide (CID 167459888) is N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide.
What is the SMILES notation for N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
The canonical SMILES for N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide is CC(C)(C(=O)NC12CCC(C#N)(CC1)CC2)n1cc(I)cn1.
What is the InChIKey of N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
The InChIKey is FDNRPJQHWURHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN4O/c1-14(2,21-10-12(17)9-19-21)13(22)20-16-6-3-15(11-18,4-7-16)5-8-16/h9-10H,3-8H2,1-2H3,(H,20,22).
What are the key properties of N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide has a molecular weight of 412.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(4-iodopyrazol-1-yl)-2-methylpropanamide is sourced from PubChem (CID 167459888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).