2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile

C21H18N6O — CID 135355146

IUPAC2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(CC#N)c2)cc1=O
InChIInChI=1S/C21H18N6O/c1-25-15-20(18-11-24-27(14-18)12-16-5-3-2-4-6-16)19(9-21(25)28)17-10-23-26(13-17)8-7-22/h2-6,9-11,13-15H,8,12H2,1H3
InChIKeyVETTUINBJCCRFN-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.68
Rot. Bonds5

About 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile

2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile (PubChem CID 135355146) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile
PubChem CID135355146
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(CC#N)c2)cc1=O
InChIInChI=1S/C21H18N6O/c1-25-15-20(18-11-24-27(14-18)12-16-5-3-2-4-6-16)19(9-21(25)28)17-10-23-26(13-17)8-7-22/h2-6,9-11,13-15H,8,12H2,1H3
InChIKeyVETTUINBJCCRFN-UHFFFAOYSA-N
XLogP2.68
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile (CID 135355146) is 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(CC#N)c2)cc1=O.
What is the InChIKey of 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile?
The InChIKey is VETTUINBJCCRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-25-15-20(18-11-24-27(14-18)12-16-5-3-2-4-6-16)19(9-21(25)28)17-10-23-26(13-17)8-7-22/h2-6,9-11,13-15H,8,12H2,1H3.
What are the key properties of 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile?
2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile has a molecular weight of 370.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 135355146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).