3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine

C17H11ClN4S — CID 59834340

IUPAC3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESClc1ccccc1-c1[nH]nc2nc(Sc3ccccc3)ncc12
InChIInChI=1S/C17H11ClN4S/c18-14-9-5-4-8-12(14)15-13-10-19-17(20-16(13)22-21-15)23-11-6-2-1-3-7-11/h1-10H,(H,19,20,21,22)
InChIKeyZKKZPXNWCIHFMB-UHFFFAOYSA-N
MW338.82 g/mol
LogP4.82
Rot. Bonds3

About 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine

3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 59834340) has the molecular formula C17H11ClN4S and a molecular weight of 338.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID59834340
Molecular FormulaC17H11ClN4S
Molecular Weight338.82 g/mol
Exact Mass338.04
IUPAC Name3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESClc1ccccc1-c1[nH]nc2nc(Sc3ccccc3)ncc12
InChIInChI=1S/C17H11ClN4S/c18-14-9-5-4-8-12(14)15-13-10-19-17(20-16(13)22-21-15)23-11-6-2-1-3-7-11/h1-10H,(H,19,20,21,22)
InChIKeyZKKZPXNWCIHFMB-UHFFFAOYSA-N
XLogP4.82
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327839
N-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70687063
3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 14638906
1-phenyl-4-[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]-1H-pyrazolo[3,4-d]pyrimidine
CID 3238033
N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 56662320
3-(3-chlorophenyl)-6-[1-(1H-pyrazol-5-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 71579088
N-[6-(2-chlorophenyl)-4-methyl-2-pyridinyl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 24905392
N-[6-(2-chlorophenyl)-3,4-dimethyl-2-pyridinyl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 25014475
6-(4-Chlorophenyl)sulfonyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 2819001
4-Chlorobenzaldehyde 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazone
CID 5749808
N-[(E)-(2-chlorophenyl)methyleneamino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-amine
CID 9590002
1-[(4-Chlorophenyl)sulfonyl]-3-phenyl-1h-pyrazolo[3,4-d]pyrimidine-4-amine
CID 76319941

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (CID 59834340) is 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is Clc1ccccc1-c1[nH]nc2nc(Sc3ccccc3)ncc12.
What is the InChIKey of 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is ZKKZPXNWCIHFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4S/c18-14-9-5-4-8-12(14)15-13-10-19-17(20-16(13)22-21-15)23-11-6-2-1-3-7-11/h1-10H,(H,19,20,21,22).
What are the key properties of 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 338.82 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 59834340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).