2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C23H17N5O2S — CID 59723113

IUPAC2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C(c1ccc(S)cc1)c1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1
InChIInChI=1S/C23H17N5O2S/c29-21(15-5-7-17(31)8-6-15)14-1-3-16(4-2-14)22-24-10-9-18(26-22)19-13-20-23(30)25-11-12-28(20)27-19/h1-10,13,31H,11-12H2,(H,25,30)
InChIKeyZKGYXKCZNLRIGU-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.27
Rot. Bonds4

About 2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59723113) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59723113
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC Name2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C(c1ccc(S)cc1)c1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1
InChIInChI=1S/C23H17N5O2S/c29-21(15-5-7-17(31)8-6-15)14-1-3-16(4-2-14)22-24-10-9-18(26-22)19-13-20-23(30)25-11-12-28(20)27-19/h1-10,13,31H,11-12H2,(H,25,30)
InChIKeyZKGYXKCZNLRIGU-UHFFFAOYSA-N
XLogP3.27
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59723113) is 2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C(c1ccc(S)cc1)c1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1.
What is the InChIKey of 2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is ZKGYXKCZNLRIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c29-21(15-5-7-17(31)8-6-15)14-1-3-16(4-2-14)22-24-10-9-18(26-22)19-13-20-23(30)25-11-12-28(20)27-19/h1-10,13,31H,11-12H2,(H,25,30).
What are the key properties of 2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 427.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59723113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).