N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C17H23ClF3N3O — CID 98224158

IUPACN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N[C@@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C17H23ClF3N3O/c1-9(13-8-11-3-4-12(13)7-11)22-14(25)5-6-24-10(2)15(18)16(23-24)17(19,20)21/h9,11-13H,3-8H2,1-2H3,(H,22,25)/t9-,11+,12+,13+/m0/s1
InChIKeyWQBGYEHHLWDJIU-WKSBVSIWSA-N
MW377.84 g/mol
LogP4.19
Rot. Bonds5

About N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 98224158) has the molecular formula C17H23ClF3N3O and a molecular weight of 377.84 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID98224158
Molecular FormulaC17H23ClF3N3O
Molecular Weight377.84 g/mol
Exact Mass377.15
IUPAC NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N[C@@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C17H23ClF3N3O/c1-9(13-8-11-3-4-12(13)7-11)22-14(25)5-6-24-10(2)15(18)16(23-24)17(19,20)21/h9,11-13H,3-8H2,1-2H3,(H,22,25)/t9-,11+,12+,13+/m0/s1
InChIKeyWQBGYEHHLWDJIU-WKSBVSIWSA-N
XLogP4.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(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-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19544012
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-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 98220682
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-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4770962
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 98224351

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of 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) is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N[C@@H](C)[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-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is WQBGYEHHLWDJIU-WKSBVSIWSA-N. The full InChI is InChI=1S/C17H23ClF3N3O/c1-9(13-8-11-3-4-12(13)7-11)22-14(25)5-6-24-10(2)15(18)16(23-24)17(19,20)21/h9,11-13H,3-8H2,1-2H3,(H,22,25)/t9-,11+,12+,13+/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 377.84 g/mol, XLogP of 4.19, 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-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 98224158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).