2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide

C14H12ClN5O2S — CID 135398509

IUPAC2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide
SMILESCC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
InChIInChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)
InChIKeyNASYEGAVCTZSDO-UHFFFAOYSA-N
MW349.80 g/mol
LogP1.73
Rot. Bonds4

About 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide

2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide (PubChem CID 135398509) has the molecular formula C14H12ClN5O2S and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide
PubChem CID135398509
Molecular FormulaC14H12ClN5O2S
Molecular Weight349.80 g/mol
Exact Mass349.04
IUPAC Name2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide
SMILESCC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
InChIInChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)
InChIKeyNASYEGAVCTZSDO-UHFFFAOYSA-N
XLogP1.73
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Bay 73-6691
CID 135541419
5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 2578228
BAY 73-6691 racemate
CID 135495130
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776
1-(2-Chlorophenyl)-1,5-dihydro-6-((2S)-3,3,3-trifluoro-2-methylpropyl)-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135566505
1-(3-chlorophenyl)-6-(2-hydroxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136232559
5-Amino-6-ethylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 940122
5-Amino-1-phenyl-6-prop-2-enylsulfanylpyrazolo[3,4-d]pyrimidin-4-one
CID 1855852
5-Amino-1-phenyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-one
CID 1983606
5-Amino-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 709807
5-(3-Chlorophenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 132260031
Methyl 2-{[1-(4-chlorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}propanoate
CID 135467348

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide?
The IUPAC name of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide (CID 135398509) is 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide is CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide?
The InChIKey is NASYEGAVCTZSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22).
What are the key properties of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide?
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide has a molecular weight of 349.80 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide is sourced from PubChem (CID 135398509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).