(2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride

C18H21Cl2FN6O2 — CID 146051921

IUPAC(2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCc1cc(C(=O)N2CCC(F)(c3nc(-c4ccncc4)no3)CC2)n(C)n1.Cl.Cl
InChIInChI=1S/C18H19FN6O2.2ClH/c1-12-11-14(24(2)22-12)16(26)25-9-5-18(19,6-10-25)17-21-15(23-27-17)13-3-7-20-8-4-13;;/h3-4,7-8,11H,5-6,9-10H2,1-2H3;2*1H
InChIKeyOPSBGTKWPJSSPW-UHFFFAOYSA-N
MW443.31 g/mol
LogP3.12
Rot. Bonds3

About (2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride

(2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 146051921) has the molecular formula C18H21Cl2FN6O2 and a molecular weight of 443.31 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID146051921
Molecular FormulaC18H21Cl2FN6O2
Molecular Weight443.31 g/mol
Exact Mass442.11
IUPAC Name(2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCc1cc(C(=O)N2CCC(F)(c3nc(-c4ccncc4)no3)CC2)n(C)n1.Cl.Cl
InChIInChI=1S/C18H19FN6O2.2ClH/c1-12-11-14(24(2)22-12)16(26)25-9-5-18(19,6-10-25)17-21-15(23-27-17)13-3-7-20-8-4-13;;/h3-4,7-8,11H,5-6,9-10H2,1-2H3;2*1H
InChIKeyOPSBGTKWPJSSPW-UHFFFAOYSA-N
XLogP3.12
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride (CID 146051921) is (2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride is Cc1cc(C(=O)N2CCC(F)(c3nc(-c4ccncc4)no3)CC2)n(C)n1.Cl.Cl.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is OPSBGTKWPJSSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O2.2ClH/c1-12-11-14(24(2)22-12)16(26)25-9-5-18(19,6-10-25)17-21-15(23-27-17)13-3-7-20-8-4-13;;/h3-4,7-8,11H,5-6,9-10H2,1-2H3;2*1H.
What are the key properties of (2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride?
(2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 443.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-[4-fluoro-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 146051921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).