N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide

C15H22ClN3O — CID 98224351

IUPACN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide
SMILESC[C@H](NC(=O)CCn1cc(Cl)cn1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C15H22ClN3O/c1-10(14-7-11-2-3-12(14)6-11)18-15(20)4-5-19-9-13(16)8-17-19/h8-12,14H,2-7H2,1H3,(H,18,20)/t10-,11+,12+,14+/m0/s1
InChIKeyDFNKOSSFQZBMQJ-FMCLSXCISA-N
MW295.81 g/mol
LogP2.87
Rot. Bonds5

About N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide

N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide (PubChem CID 98224351) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide
PubChem CID98224351
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide
SMILESC[C@H](NC(=O)CCn1cc(Cl)cn1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C15H22ClN3O/c1-10(14-7-11-2-3-12(14)6-11)18-15(20)4-5-19-9-13(16)8-17-19/h8-12,14H,2-7H2,1H3,(H,18,20)/t10-,11+,12+,14+/m0/s1
InChIKeyDFNKOSSFQZBMQJ-FMCLSXCISA-N
XLogP2.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-chloro-3-nitropyrazol-1-yl)propanamide
CID 98272733
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19549905
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]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide
CID 44825207
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide
CID 98510415
3-(4-chloropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 19542099
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,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 98271656
N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 40761680
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-4-chlorobenzamide
CID 42908953

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide?
The IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide (CID 98224351) is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide is C[C@H](NC(=O)CCn1cc(Cl)cn1)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide?
The InChIKey is DFNKOSSFQZBMQJ-FMCLSXCISA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-10(14-7-11-2-3-12(14)6-11)18-15(20)4-5-19-9-13(16)8-17-19/h8-12,14H,2-7H2,1H3,(H,18,20)/t10-,11+,12+,14+/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide?
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide has a molecular weight of 295.81 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide is sourced from PubChem (CID 98224351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).