3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one

C17H21ClN4O — CID 126435881

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one
SMILESCC1(C)CN(C(=O)CCc2nc(Cl)n[nH]2)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H21ClN4O/c1-17(2)11-22(10-13(17)12-6-4-3-5-7-12)15(23)9-8-14-19-16(18)21-20-14/h3-7,13H,8-11H2,1-2H3,(H,19,20,21)/t13-/m1/s1
InChIKeyLQLOUSNATQCKON-CYBMUJFWSA-N
MW332.84 g/mol
LogP3.04
Rot. Bonds4

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one (PubChem CID 126435881) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one
PubChem CID126435881
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one
SMILESCC1(C)CN(C(=O)CCc2nc(Cl)n[nH]2)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H21ClN4O/c1-17(2)11-22(10-13(17)12-6-4-3-5-7-12)15(23)9-8-14-19-16(18)21-20-14/h3-7,13H,8-11H2,1-2H3,(H,19,20,21)/t13-/m1/s1
InChIKeyLQLOUSNATQCKON-CYBMUJFWSA-N
XLogP3.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 126434333
1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 126434334
(3aR,6aR)-5-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72885421
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 96573701
1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 97110715
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 124569564
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one
CID 56883021
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 164690772
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
CID 156605534
4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one
CID 119060005
4-[2-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
CID 119066565
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 124570113

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one (CID 126435881) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one is CC1(C)CN(C(=O)CCc2nc(Cl)n[nH]2)C[C@@H]1c1ccccc1.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one?
The InChIKey is LQLOUSNATQCKON-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-17(2)11-22(10-13(17)12-6-4-3-5-7-12)15(23)9-8-14-19-16(18)21-20-14/h3-7,13H,8-11H2,1-2H3,(H,19,20,21)/t13-/m1/s1.
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one has a molecular weight of 332.84 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 126435881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).