6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H14N6OS — CID 135516142

IUPAC6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ccnc1SCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H14N6OS/c1-21-8-7-17-16(21)24-10-13-19-14-12(15(23)20-13)9-18-22(14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,20,23)
InChIKeyWTRBVLFELFLNMM-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.13
Rot. Bonds4

About 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135516142) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135516142
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC Name6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ccnc1SCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H14N6OS/c1-21-8-7-17-16(21)24-10-13-19-14-12(15(23)20-13)9-18-22(14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,20,23)
InChIKeyWTRBVLFELFLNMM-UHFFFAOYSA-N
XLogP2.13
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135516142) is 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ccnc1SCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WTRBVLFELFLNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c1-21-8-7-17-16(21)24-10-13-19-14-12(15(23)20-13)9-18-22(14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,20,23).
What are the key properties of 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 338.40 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135516142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).