7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

C39H30Cl2N8OS2 — CID 158375800

IUPAC7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESClc1cccc(Nc2cc(SCc3ccccc3)n3nccc3n2)c1.O=Cc1cnn2c(SCc3ccccc3)cc(Nc3cccc(Cl)c3)nc12
InChIInChI=1S/C20H15ClN4OS.C19H15ClN4S/c21-16-7-4-8-17(9-16)23-18-10-19(27-13-14-5-2-1-3-6-14)25-20(24-18)15(12-26)11-22-25;20-15-7-4-8-16(11-15)22-17-12-19(24-18(23-17)9-10-21-24)25-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,23,24);1-12H,13H2,(H,22,23)
InChIKeyGVEFSLDWCVFZGK-UHFFFAOYSA-N
MW761.76 g/mol
LogP10.65
Rot. Bonds11

About 7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 158375800) has the molecular formula C39H30Cl2N8OS2 and a molecular weight of 761.76 g/mol. Its IUPAC name is 7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID158375800
Molecular FormulaC39H30Cl2N8OS2
Molecular Weight761.76 g/mol
Exact Mass760.14
IUPAC Name7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESClc1cccc(Nc2cc(SCc3ccccc3)n3nccc3n2)c1.O=Cc1cnn2c(SCc3ccccc3)cc(Nc3cccc(Cl)c3)nc12
InChIInChI=1S/C20H15ClN4OS.C19H15ClN4S/c21-16-7-4-8-17(9-16)23-18-10-19(27-13-14-5-2-1-3-6-14)25-20(24-18)15(12-26)11-22-25;20-15-7-4-8-16(11-15)22-17-12-19(24-18(23-17)9-10-21-24)25-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,23,24);1-12H,13H2,(H,22,23)
InChIKeyGVEFSLDWCVFZGK-UHFFFAOYSA-N
XLogP10.65
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.76
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 158375800) is 7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine is Clc1cccc(Nc2cc(SCc3ccccc3)n3nccc3n2)c1.O=Cc1cnn2c(SCc3ccccc3)cc(Nc3cccc(Cl)c3)nc12.
What is the InChIKey of 7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is GVEFSLDWCVFZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS.C19H15ClN4S/c21-16-7-4-8-17(9-16)23-18-10-19(27-13-14-5-2-1-3-6-14)25-20(24-18)15(12-26)11-22-25;20-15-7-4-8-16(11-15)22-17-12-19(24-18(23-17)9-10-21-24)25-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,23,24);1-12H,13H2,(H,22,23).
What are the key properties of 7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine?
7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 761.76 g/mol, XLogP of 10.65, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 158375800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).