3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C19H25N5O2S — CID 118061095

IUPAC3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCSc1cccc(-c2nn3c(c2C(=O)NC(C)(C)C)CN(C(N)=O)CC3)c1
InChIInChI=1S/C19H25N5O2S/c1-19(2,3)21-17(25)15-14-11-23(18(20)26)8-9-24(14)22-16(15)12-6-5-7-13(10-12)27-4/h5-7,10H,8-9,11H2,1-4H3,(H2,20,26)(H,21,25)
InChIKeyGHBARUQAICYZRI-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.69
Rot. Bonds3

About 3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118061095) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118061095
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCSc1cccc(-c2nn3c(c2C(=O)NC(C)(C)C)CN(C(N)=O)CC3)c1
InChIInChI=1S/C19H25N5O2S/c1-19(2,3)21-17(25)15-14-11-23(18(20)26)8-9-24(14)22-16(15)12-6-5-7-13(10-12)27-4/h5-7,10H,8-9,11H2,1-4H3,(H2,20,26)(H,21,25)
InChIKeyGHBARUQAICYZRI-UHFFFAOYSA-N
XLogP2.69
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118061095) is 3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CSc1cccc(-c2nn3c(c2C(=O)NC(C)(C)C)CN(C(N)=O)CC3)c1.
What is the InChIKey of 3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is GHBARUQAICYZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-19(2,3)21-17(25)15-14-11-23(18(20)26)8-9-24(14)22-16(15)12-6-5-7-13(10-12)27-4/h5-7,10H,8-9,11H2,1-4H3,(H2,20,26)(H,21,25).
What are the key properties of 3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-tert-butyl-2-(3-methylsulfanylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118061095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).