6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

C23H30FN5O3S — CID 46278975

IUPAC6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCCSCCCNC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(F)cc1)N(C)C2=O
InChIInChI=1S/C23H30FN5O3S/c1-4-11-33-12-5-10-25-20(30)18-13-19-21(31)28(3)23(2,15-29(19)27-18)22(32)26-14-16-6-8-17(24)9-7-16/h6-9,13H,4-5,10-12,14-15H2,1-3H3,(H,25,30)(H,26,32)
InChIKeyWFRVQNCKFAALPK-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.45
Rot. Bonds10

About 6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (PubChem CID 46278975) has the molecular formula C23H30FN5O3S and a molecular weight of 475.59 g/mol. Its IUPAC name is 6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
PubChem CID46278975
Molecular FormulaC23H30FN5O3S
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC Name6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCCSCCCNC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(F)cc1)N(C)C2=O
InChIInChI=1S/C23H30FN5O3S/c1-4-11-33-12-5-10-25-20(30)18-13-19-21(31)28(3)23(2,15-29(19)27-18)22(32)26-14-16-6-8-17(24)9-7-16/h6-9,13H,4-5,10-12,14-15H2,1-3H3,(H,25,30)(H,26,32)
InChIKeyWFRVQNCKFAALPK-UHFFFAOYSA-N
XLogP2.45
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The IUPAC name of 6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (CID 46278975) is 6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.
What is the SMILES notation for 6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The canonical SMILES for 6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is CCCSCCCNC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(F)cc1)N(C)C2=O.
What is the InChIKey of 6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The InChIKey is WFRVQNCKFAALPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3S/c1-4-11-33-12-5-10-25-20(30)18-13-19-21(31)28(3)23(2,15-29(19)27-18)22(32)26-14-16-6-8-17(24)9-7-16/h6-9,13H,4-5,10-12,14-15H2,1-3H3,(H,25,30)(H,26,32).
What are the key properties of 6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide has a molecular weight of 475.59 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-(3-propylsulfanylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is sourced from PubChem (CID 46278975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).