N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide

C17H26BrN3O — CID 98224398

IUPACN-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C)c1Br
InChIInChI=1S/C17H26BrN3O/c1-10(15-9-13-4-5-14(15)8-13)19-16(22)6-7-21-12(3)17(18)11(2)20-21/h10,13-15H,4-9H2,1-3H3,(H,19,22)/t10-,13-,14-,15+/m1/s1
InChIKeyNETKLWUSJJMSHT-QZKOUSHUSA-N
MW368.32 g/mol
LogP3.59
Rot. Bonds5

About N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide

N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 98224398) has the molecular formula C17H26BrN3O and a molecular weight of 368.32 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID98224398
Molecular FormulaC17H26BrN3O
Molecular Weight368.32 g/mol
Exact Mass367.13
IUPAC NameN-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C)c1Br
InChIInChI=1S/C17H26BrN3O/c1-10(15-9-13-4-5-14(15)8-13)19-16(22)6-7-21-12(3)17(18)11(2)20-21/h10,13-15H,4-9H2,1-3H3,(H,19,22)/t10-,13-,14-,15+/m1/s1
InChIKeyNETKLWUSJJMSHT-QZKOUSHUSA-N
XLogP3.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
CID 19525490
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-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 98224365
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 98220260
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 98224158
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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
CID 91960418
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19544012
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19549905
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1,5-dimethylpyrazole-3-carboxamide
CID 98219958
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4770962

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide (CID 98224398) is N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide is Cc1nn(CCC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C)c1Br.
What is the InChIKey of N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is NETKLWUSJJMSHT-QZKOUSHUSA-N. The full InChI is InChI=1S/C17H26BrN3O/c1-10(15-9-13-4-5-14(15)8-13)19-16(22)6-7-21-12(3)17(18)11(2)20-21/h10,13-15H,4-9H2,1-3H3,(H,19,22)/t10-,13-,14-,15+/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide?
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 368.32 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 98224398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).