6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine

C28H23Cl2N3S — CID 3405171

IUPAC6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
SMILESCc1nc2c(-c3ccccc3)c(C)nn2c(SCc2ccc(Cl)cc2Cl)c1Cc1ccccc1
InChIInChI=1S/C28H23Cl2N3S/c1-18-24(15-20-9-5-3-6-10-20)28(34-17-22-13-14-23(29)16-25(22)30)33-27(31-18)26(19(2)32-33)21-11-7-4-8-12-21/h3-14,16H,15,17H2,1-2H3
InChIKeyHLJRSFQTSIVNLK-UHFFFAOYSA-N
MW504.49 g/mol
LogP8.20
Rot. Bonds6

About 6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine

6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 3405171) has the molecular formula C28H23Cl2N3S and a molecular weight of 504.49 g/mol. Its IUPAC name is 6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID3405171
Molecular FormulaC28H23Cl2N3S
Molecular Weight504.49 g/mol
Exact Mass503.10
IUPAC Name6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
SMILESCc1nc2c(-c3ccccc3)c(C)nn2c(SCc2ccc(Cl)cc2Cl)c1Cc1ccccc1
InChIInChI=1S/C28H23Cl2N3S/c1-18-24(15-20-9-5-3-6-10-20)28(34-17-22-13-14-23(29)16-25(22)30)33-27(31-18)26(19(2)32-33)21-11-7-4-8-12-21/h3-14,16H,15,17H2,1-2H3
InChIKeyHLJRSFQTSIVNLK-UHFFFAOYSA-N
XLogP8.20
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine (CID 3405171) is 6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine is Cc1nc2c(-c3ccccc3)c(C)nn2c(SCc2ccc(Cl)cc2Cl)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is HLJRSFQTSIVNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3S/c1-18-24(15-20-9-5-3-6-10-20)28(34-17-22-13-14-23(29)16-25(22)30)33-27(31-18)26(19(2)32-33)21-11-7-4-8-12-21/h3-14,16H,15,17H2,1-2H3.
What are the key properties of 6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine?
6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 504.49 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3405171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).