[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid

C17H17BF2N8O2 — CID 167422023

IUPAC[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid
SMILESCn1nncc1-c1cnn(C(Cc2ccn(C(F)F)n2)c2ccc(B(O)O)cn2)c1
InChIInChI=1S/C17H17BF2N8O2/c1-26-16(9-22-25-26)11-7-23-28(10-11)15(6-13-4-5-27(24-13)17(19)20)14-3-2-12(8-21-14)18(29)30/h2-5,7-10,15,17,29-30H,6H2,1H3
InChIKeyMOWODZIJDHJJKJ-UHFFFAOYSA-N
MW414.19 g/mol
LogP0.18
Rot. Bonds7

About [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid

[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid (PubChem CID 167422023) has the molecular formula C17H17BF2N8O2 and a molecular weight of 414.19 g/mol. Its IUPAC name is [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid
PubChem CID167422023
Molecular FormulaC17H17BF2N8O2
Molecular Weight414.19 g/mol
Exact Mass414.15
IUPAC Name[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid
SMILESCn1nncc1-c1cnn(C(Cc2ccn(C(F)F)n2)c2ccc(B(O)O)cn2)c1
InChIInChI=1S/C17H17BF2N8O2/c1-26-16(9-22-25-26)11-7-23-28(10-11)15(6-13-4-5-27(24-13)17(19)20)14-3-2-12(8-21-14)18(29)30/h2-5,7-10,15,17,29-30H,6H2,1H3
InChIKeyMOWODZIJDHJJKJ-UHFFFAOYSA-N
XLogP0.18
TPSA119.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid (CID 167422023) is [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid is Cn1nncc1-c1cnn(C(Cc2ccn(C(F)F)n2)c2ccc(B(O)O)cn2)c1.
What is the InChIKey of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The InChIKey is MOWODZIJDHJJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BF2N8O2/c1-26-16(9-22-25-26)11-7-23-28(10-11)15(6-13-4-5-27(24-13)17(19)20)14-3-2-12(8-21-14)18(29)30/h2-5,7-10,15,17,29-30H,6H2,1H3.
What are the key properties of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid has a molecular weight of 414.19 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 167422023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).