N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C19H13BrFN5O2S — CID 135416439

IUPACN-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9H,10H2,(H,23,27)(H,24,25,28)
InChIKeyVCFXXKDAPCCCGQ-UHFFFAOYSA-N
MW474.32 g/mol
LogP3.74
Rot. Bonds5

About N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135416439) has the molecular formula C19H13BrFN5O2S and a molecular weight of 474.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135416439
Molecular FormulaC19H13BrFN5O2S
Molecular Weight474.32 g/mol
Exact Mass473.00
IUPAC NameN-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9H,10H2,(H,23,27)(H,24,25,28)
InChIKeyVCFXXKDAPCCCGQ-UHFFFAOYSA-N
XLogP3.74
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135416439) is N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is VCFXXKDAPCCCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9H,10H2,(H,23,27)(H,24,25,28).
What are the key properties of N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 474.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135416439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).