2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

C15H25N5O2S — CID 72922207

IUPAC2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESCCSCCC(=O)NCc1cc2n(n1)CCN(C(=O)N(C)C)C2
InChIInChI=1S/C15H25N5O2S/c1-4-23-8-5-14(21)16-10-12-9-13-11-19(15(22)18(2)3)6-7-20(13)17-12/h9H,4-8,10-11H2,1-3H3,(H,16,21)
InChIKeyUZDUDVTZDLFQSQ-UHFFFAOYSA-N
MW339.47 g/mol
LogP1.14
Rot. Bonds6

About 2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (PubChem CID 72922207) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is 2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.

Molecular Properties

Compound Name2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
PubChem CID72922207
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC Name2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESCCSCCC(=O)NCc1cc2n(n1)CCN(C(=O)N(C)C)C2
InChIInChI=1S/C15H25N5O2S/c1-4-23-8-5-14(21)16-10-12-9-13-11-19(15(22)18(2)3)6-7-20(13)17-12/h9H,4-8,10-11H2,1-3H3,(H,16,21)
InChIKeyUZDUDVTZDLFQSQ-UHFFFAOYSA-N
XLogP1.14
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The IUPAC name of 2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (CID 72922207) is 2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.
What is the SMILES notation for 2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The canonical SMILES for 2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is CCSCCC(=O)NCc1cc2n(n1)CCN(C(=O)N(C)C)C2.
What is the InChIKey of 2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The InChIKey is UZDUDVTZDLFQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-4-23-8-5-14(21)16-10-12-9-13-11-19(15(22)18(2)3)6-7-20(13)17-12/h9H,4-8,10-11H2,1-3H3,(H,16,21).
What are the key properties of 2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide has a molecular weight of 339.47 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylsulfanylpropanoylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is sourced from PubChem (CID 72922207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).