4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione

C18H16N4OS — CID 139221772

IUPAC4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1O)NC(=S)N2
InChIInChI=1S/C18H16N4OS/c1-11-15-16(13-9-5-6-10-14(13)23)19-18(24)20-17(15)22(21-11)12-7-3-2-4-8-12/h2-10,16,23H,1H3,(H2,19,20,24)
InChIKeyYXDWZBQPCSZDIS-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.28
Rot. Bonds2

About 4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione

4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione (PubChem CID 139221772) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione
PubChem CID139221772
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1O)NC(=S)N2
InChIInChI=1S/C18H16N4OS/c1-11-15-16(13-9-5-6-10-14(13)23)19-18(24)20-17(15)22(21-11)12-7-3-2-4-8-12/h2-10,16,23H,1H3,(H2,19,20,24)
InChIKeyYXDWZBQPCSZDIS-UHFFFAOYSA-N
XLogP3.28
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
The IUPAC name of 4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione (CID 139221772) is 4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione.
What is the SMILES notation for 4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
The canonical SMILES for 4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione is Cc1nn(-c2ccccc2)c2c1C(c1ccccc1O)NC(=S)N2.
What is the InChIKey of 4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
The InChIKey is YXDWZBQPCSZDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-11-15-16(13-9-5-6-10-14(13)23)19-18(24)20-17(15)22(21-11)12-7-3-2-4-8-12/h2-10,16,23H,1H3,(H2,19,20,24).
What are the key properties of 4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione has a molecular weight of 336.42 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione is sourced from PubChem (CID 139221772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).