5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one

C20H17F2N5O — CID 135355041

IUPAC5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(C(F)F)c2)cc1=O
InChIInChI=1S/C20H17F2N5O/c1-25-13-18(15-8-23-26(11-15)10-14-5-3-2-4-6-14)17(7-19(25)28)16-9-24-27(12-16)20(21)22/h2-9,11-13,20H,10H2,1H3
InChIKeyKUQJYBUURVZGKO-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.56
Rot. Bonds5

About 5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one

5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one (PubChem CID 135355041) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one
PubChem CID135355041
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(C(F)F)c2)cc1=O
InChIInChI=1S/C20H17F2N5O/c1-25-13-18(15-8-23-26(11-15)10-14-5-3-2-4-6-14)17(7-19(25)28)16-9-24-27(12-16)20(21)22/h2-9,11-13,20H,10H2,1H3
InChIKeyKUQJYBUURVZGKO-UHFFFAOYSA-N
XLogP3.56
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one (CID 135355041) is 5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(C(F)F)c2)cc1=O.
What is the InChIKey of 5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one?
The InChIKey is KUQJYBUURVZGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O/c1-25-13-18(15-8-23-26(11-15)10-14-5-3-2-4-6-14)17(7-19(25)28)16-9-24-27(12-16)20(21)22/h2-9,11-13,20H,10H2,1H3.
What are the key properties of 5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one?
5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one has a molecular weight of 381.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylpyrazol-4-yl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 135355041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).