4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide

C22H20N6O3S — CID 1445312

IUPAC4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20N6O3S/c1-14-3-7-16(8-4-14)28-20-18(11-25-28)22(24-13-23-20)32-12-19(29)26-27-21(30)15-5-9-17(31-2)10-6-15/h3-11,13H,12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyVALLDKRAVSSALP-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.69
Rot. Bonds6

About 4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide

4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide (PubChem CID 1445312) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide.

Molecular Properties

Compound Name4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide
PubChem CID1445312
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20N6O3S/c1-14-3-7-16(8-4-14)28-20-18(11-25-28)22(24-13-23-20)32-12-19(29)26-27-21(30)15-5-9-17(31-2)10-6-15/h3-11,13H,12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyVALLDKRAVSSALP-UHFFFAOYSA-N
XLogP2.69
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide?
The IUPAC name of 4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide (CID 1445312) is 4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide.
What is the SMILES notation for 4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide?
The canonical SMILES for 4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide?
The InChIKey is VALLDKRAVSSALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-14-3-7-16(8-4-14)28-20-18(11-25-28)22(24-13-23-20)32-12-19(29)26-27-21(30)15-5-9-17(31-2)10-6-15/h3-11,13H,12H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide?
4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide has a molecular weight of 448.51 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]benzohydrazide is sourced from PubChem (CID 1445312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).