N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide

C20H15Cl2N5OS — CID 16507562

IUPACN-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H15Cl2N5OS/c1-12(19(28)26-15-8-13(21)7-14(22)9-15)29-20-17-10-25-27(18(17)23-11-24-20)16-5-3-2-4-6-16/h2-12H,1H3,(H,26,28)
InChIKeyAPDNNPQBLVJSQU-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.24
Rot. Bonds5

About N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide

N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 16507562) has the molecular formula C20H15Cl2N5OS and a molecular weight of 444.35 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID16507562
Molecular FormulaC20H15Cl2N5OS
Molecular Weight444.35 g/mol
Exact Mass443.04
IUPAC NameN-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H15Cl2N5OS/c1-12(19(28)26-15-8-13(21)7-14(22)9-15)29-20-17-10-25-27(18(17)23-11-24-20)16-5-3-2-4-6-16/h2-12H,1H3,(H,26,28)
InChIKeyAPDNNPQBLVJSQU-UHFFFAOYSA-N
XLogP5.24
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18078079
(2R)-N-(3-acetylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7300369
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 9291521
N-ethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18199092
(2R)-N-carbamoyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 2639659
N-(3,4-difluorophenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
CID 24601306
N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 3168223
N-[(2,4-dimethylphenyl)carbamoyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 24651011
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
CID 24601308
N-(4-chlorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51319780
N-(2,4-difluorophenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
CID 24601301
N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 1140016

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide (CID 16507562) is N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide is CC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is APDNNPQBLVJSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5OS/c1-12(19(28)26-15-8-13(21)7-14(22)9-15)29-20-17-10-25-27(18(17)23-11-24-20)16-5-3-2-4-6-16/h2-12H,1H3,(H,26,28).
What are the key properties of N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 444.35 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 16507562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).