1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide

C18H18N4O2 — CID 166222222

IUPAC1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(Cc2ccccc2)C(=O)C1C(=O)Nc1ccc(C)nc1
InChIInChI=1S/C18H18N4O2/c1-12-8-9-15(10-19-12)20-17(23)16-13(2)21-22(18(16)24)11-14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,20,23)
InChIKeyFCMXFUKMPNPPFC-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.36
Rot. Bonds4

About 1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide

1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 166222222) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID166222222
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(Cc2ccccc2)C(=O)C1C(=O)Nc1ccc(C)nc1
InChIInChI=1S/C18H18N4O2/c1-12-8-9-15(10-19-12)20-17(23)16-13(2)21-22(18(16)24)11-14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,20,23)
InChIKeyFCMXFUKMPNPPFC-UHFFFAOYSA-N
XLogP2.36
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide (CID 166222222) is 1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide is CC1=NN(Cc2ccccc2)C(=O)C1C(=O)Nc1ccc(C)nc1.
What is the InChIKey of 1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is FCMXFUKMPNPPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12-8-9-15(10-19-12)20-17(23)16-13(2)21-22(18(16)24)11-14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,20,23).
What are the key properties of 1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide?
1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 166222222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).