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

C23H25N5O2 — CID 135355422

IUPAC5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(CC(C)(C)O)c2)cc1=O
InChIInChI=1S/C23H25N5O2/c1-23(2,30)16-28-14-18(10-25-28)20-9-22(29)26(3)15-21(20)19-11-24-27(13-19)12-17-7-5-4-6-8-17/h4-11,13-15,30H,12,16H2,1-3H3
InChIKeyMTNKEJYSQLQZFV-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.93
Rot. Bonds6

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

5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one (PubChem CID 135355422) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one
PubChem CID135355422
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(CC(C)(C)O)c2)cc1=O
InChIInChI=1S/C23H25N5O2/c1-23(2,30)16-28-14-18(10-25-28)20-9-22(29)26(3)15-21(20)19-11-24-27(13-19)12-17-7-5-4-6-8-17/h4-11,13-15,30H,12,16H2,1-3H3
InChIKeyMTNKEJYSQLQZFV-UHFFFAOYSA-N
XLogP2.93
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10617680, Example 160
CID 135355041
US10617680, Example 149
CID 135355382
US10617680, Example 11
CID 140929063
US10617680, Example 35
CID 135355182
US10617680, Example 6
CID 135355311
US10617680, Example 21
CID 135355395
US10617680, Example 26
CID 135355442
US10617680, Example 33
CID 135355039
US10617680, Example 102
CID 135355042
US10617680, Example 146
CID 135355056
US10617680, Example 135
CID 135355120
US10617680, Example 132
CID 135355137

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one (CID 135355422) is 5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(CC(C)(C)O)c2)cc1=O.
What is the InChIKey of 5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one?
The InChIKey is MTNKEJYSQLQZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-23(2,30)16-28-14-18(10-25-28)20-9-22(29)26(3)15-21(20)19-11-24-27(13-19)12-17-7-5-4-6-8-17/h4-11,13-15,30H,12,16H2,1-3H3.
What are the key properties of 5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one?
5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one has a molecular weight of 403.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylpyrazol-4-yl)-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 135355422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).