2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone

C21H25FN6O2 — CID 110261465

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC(c3cc(CCOc4cccc(F)c4)[nH]n3)C2)n1
InChIInChI=1S/C21H25FN6O2/c1-14-23-15(2)28(26-14)13-21(29)27-8-6-16(12-27)20-11-18(24-25-20)7-9-30-19-5-3-4-17(22)10-19/h3-5,10-11,16H,6-9,12-13H2,1-2H3,(H,24,25)
InChIKeyHMUOSHPQULVCAT-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.39
Rot. Bonds7

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110261465) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID110261465
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC(c3cc(CCOc4cccc(F)c4)[nH]n3)C2)n1
InChIInChI=1S/C21H25FN6O2/c1-14-23-15(2)28(26-14)13-21(29)27-8-6-16(12-27)20-11-18(24-25-20)7-9-30-19-5-3-4-17(22)10-19/h3-5,10-11,16H,6-9,12-13H2,1-2H3,(H,24,25)
InChIKeyHMUOSHPQULVCAT-UHFFFAOYSA-N
XLogP2.39
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzimidazol-1-yl)-1-[(3R)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 95831564
1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831469
1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 95831447
1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
CID 127250836
1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 127249513
1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110261505
2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 127249524
1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831473
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
CID 95814426
(6-fluoro-1H-indol-2-yl)-[3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110261484
5-[2-(3-fluorophenoxy)ethyl]-3-[1-(2-phenylethyl)pyrrolidin-3-yl]-1H-pyrazole
CID 110261272
1-[2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 127250792

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone (CID 110261465) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone is Cc1nc(C)n(CC(=O)N2CCC(c3cc(CCOc4cccc(F)c4)[nH]n3)C2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is HMUOSHPQULVCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-14-23-15(2)28(26-14)13-21(29)27-8-6-16(12-27)20-11-18(24-25-20)7-9-30-19-5-3-4-17(22)10-19/h3-5,10-11,16H,6-9,12-13H2,1-2H3,(H,24,25).
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 412.47 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110261465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).