N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide

C16H24IN3O — CID 19549905

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)NC(C)C2CC3CCC2C3)cc1I
InChIInChI=1S/C16H24IN3O/c1-10(14-8-12-3-4-13(14)7-12)18-16(21)5-6-20-9-15(17)11(2)19-20/h9-10,12-14H,3-8H2,1-2H3,(H,18,21)
InChIKeyLKJXZIDQTYWCFX-UHFFFAOYSA-N
MW401.29 g/mol
LogP3.13
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide (PubChem CID 19549905) has the molecular formula C16H24IN3O and a molecular weight of 401.29 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
PubChem CID19549905
Molecular FormulaC16H24IN3O
Molecular Weight401.29 g/mol
Exact Mass401.10
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)NC(C)C2CC3CCC2C3)cc1I
InChIInChI=1S/C16H24IN3O/c1-10(14-8-12-3-4-13(14)7-12)18-16(21)5-6-20-9-15(17)11(2)19-20/h9-10,12-14H,3-8H2,1-2H3,(H,18,21)
InChIKeyLKJXZIDQTYWCFX-UHFFFAOYSA-N
XLogP3.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.13
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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19544012
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 98224351
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 98272733
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 98224365
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 98331655
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 98224398
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51290020
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
CID 91960266
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 98334021
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 98078737
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
CID 91960418

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide (CID 19549905) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide is Cc1nn(CCC(=O)NC(C)C2CC3CCC2C3)cc1I.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The InChIKey is LKJXZIDQTYWCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24IN3O/c1-10(14-8-12-3-4-13(14)7-12)18-16(21)5-6-20-9-15(17)11(2)19-20/h9-10,12-14H,3-8H2,1-2H3,(H,18,21).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide has a molecular weight of 401.29 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19549905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).