N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide

C14H20IN3O — CID 98334021

IUPACN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(C)cc1I)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H20IN3O/c1-8(11-6-9-3-4-10(11)5-9)16-14(19)13-12(15)7-18(2)17-13/h7-11H,3-6H2,1-2H3,(H,16,19)/t8-,9+,10+,11-/m1/s1
InChIKeyIFZNMBRSZLXSSZ-VPOLOUISSA-N
MW373.24 g/mol
LogP2.58
Rot. Bonds3

About N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 98334021) has the molecular formula C14H20IN3O and a molecular weight of 373.24 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID98334021
Molecular FormulaC14H20IN3O
Molecular Weight373.24 g/mol
Exact Mass373.07
IUPAC NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(C)cc1I)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H20IN3O/c1-8(11-6-9-3-4-10(11)5-9)16-14(19)13-12(15)7-18(2)17-13/h7-11H,3-6H2,1-2H3,(H,16,19)/t8-,9+,10+,11-/m1/s1
InChIKeyIFZNMBRSZLXSSZ-VPOLOUISSA-N
XLogP2.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1,5-dimethylpyrazole-3-carboxamide
CID 98219958
5-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-3,5-dicarboxamide
CID 124825401
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide
CID 98224369
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19549905
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279628
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 98331108
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-iodobenzamide
CID 98288356
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98272047
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98332874
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112798191
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 98288782
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 98078726

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide (CID 98334021) is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(C)cc1I)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is IFZNMBRSZLXSSZ-VPOLOUISSA-N. The full InChI is InChI=1S/C14H20IN3O/c1-8(11-6-9-3-4-10(11)5-9)16-14(19)13-12(15)7-18(2)17-13/h7-11H,3-6H2,1-2H3,(H,16,19)/t8-,9+,10+,11-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 373.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 98334021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).