[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C21H25FN6O — CID 126773665

IUPAC[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCc1nc(C2CCN(C(=O)c3cnn(-c4ccc(F)cc4)c3CC)CC2)n[nH]1
InChIInChI=1S/C21H25FN6O/c1-3-18-17(13-23-28(18)16-7-5-15(22)6-8-16)21(29)27-11-9-14(10-12-27)20-24-19(4-2)25-26-20/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25,26)
InChIKeyWXMNXJDIGORXCT-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.27
Rot. Bonds5

About [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 126773665) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID126773665
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCc1nc(C2CCN(C(=O)c3cnn(-c4ccc(F)cc4)c3CC)CC2)n[nH]1
InChIInChI=1S/C21H25FN6O/c1-3-18-17(13-23-28(18)16-7-5-15(22)6-8-16)21(29)27-11-9-14(10-12-27)20-24-19(4-2)25-26-20/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25,26)
InChIKeyWXMNXJDIGORXCT-UHFFFAOYSA-N
XLogP3.27
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166052
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 56815923
(3,5-dimethylpiperidin-1-yl)-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]methanone
CID 46589101
(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119173520
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886741
[4-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 51133320
2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 136552207
[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(5-fluoro-2,3-dihydro-1H-inden-1-yl)methanone
CID 138035163
2-[4-(5-ethyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 39325357
[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(5-thiophen-3-yl-1H-pyrazol-4-yl)methanone
CID 126773802
N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 99795481
[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone
CID 126778092

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 126773665) is [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is CCc1nc(C2CCN(C(=O)c3cnn(-c4ccc(F)cc4)c3CC)CC2)n[nH]1.
What is the InChIKey of [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is WXMNXJDIGORXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-3-18-17(13-23-28(18)16-7-5-15(22)6-8-16)21(29)27-11-9-14(10-12-27)20-24-19(4-2)25-26-20/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25,26).
What are the key properties of [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 396.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 126773665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).