3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione

C18H19N7S — CID 155284406

IUPAC3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione
SMILESCC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(=S)[nH]c12
InChIInChI=1S/C18H19N7S/c1-11(2)14-15-16(24-23-14)17(22-18(26)21-15)19-10-12-4-6-13(7-5-12)25-9-3-8-20-25/h3-9,11H,10H2,1-2H3,(H,23,24)(H2,19,21,22,26)
InChIKeyHEVAQAWJZYDFKX-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.94
Rot. Bonds5

About 3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione

3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione (PubChem CID 155284406) has the molecular formula C18H19N7S and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione.

Molecular Properties

Compound Name3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione
PubChem CID155284406
Molecular FormulaC18H19N7S
Molecular Weight365.47 g/mol
Exact Mass365.14
IUPAC Name3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione
SMILESCC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(=S)[nH]c12
InChIInChI=1S/C18H19N7S/c1-11(2)14-15-16(24-23-14)17(22-18(26)21-15)19-10-12-4-6-13(7-5-12)25-9-3-8-20-25/h3-9,11H,10H2,1-2H3,(H,23,24)(H2,19,21,22,26)
InChIKeyHEVAQAWJZYDFKX-UHFFFAOYSA-N
XLogP3.94
TPSA87.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione?
The IUPAC name of 3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione (CID 155284406) is 3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione.
What is the SMILES notation for 3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione?
The canonical SMILES for 3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione is CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(=S)[nH]c12.
What is the InChIKey of 3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione?
The InChIKey is HEVAQAWJZYDFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7S/c1-11(2)14-15-16(24-23-14)17(22-18(26)21-15)19-10-12-4-6-13(7-5-12)25-9-3-8-20-25/h3-9,11H,10H2,1-2H3,(H,23,24)(H2,19,21,22,26).
What are the key properties of 3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione?
3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione has a molecular weight of 365.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5-thione is sourced from PubChem (CID 155284406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).