2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide

C29H25N5O3S — CID 3832879

IUPAC2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCc1nc2c(-c3ccccc3)c(C)nn2c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1Cc1ccccc1
InChIInChI=1S/C29H25N5O3S/c1-19-25(17-21-9-5-3-6-10-21)29(38-18-26(35)31-23-13-15-24(16-14-23)34(36)37)33-28(30-19)27(20(2)32-33)22-11-7-4-8-12-22/h3-16H,17-18H2,1-2H3,(H,31,35)
InChIKeyLWIVMHMRDISVJL-UHFFFAOYSA-N
MW523.62 g/mol
LogP6.24
Rot. Bonds8

About 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide

2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 3832879) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID3832879
Molecular FormulaC29H25N5O3S
Molecular Weight523.62 g/mol
Exact Mass523.17
IUPAC Name2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCc1nc2c(-c3ccccc3)c(C)nn2c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1Cc1ccccc1
InChIInChI=1S/C29H25N5O3S/c1-19-25(17-21-9-5-3-6-10-21)29(38-18-26(35)31-23-13-15-24(16-14-23)34(36)37)33-28(30-19)27(20(2)32-33)22-11-7-4-8-12-22/h3-16H,17-18H2,1-2H3,(H,31,35)
InChIKeyLWIVMHMRDISVJL-UHFFFAOYSA-N
XLogP6.24
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide (CID 3832879) is 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide is Cc1nc2c(-c3ccccc3)c(C)nn2c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1Cc1ccccc1.
What is the InChIKey of 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is LWIVMHMRDISVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-19-25(17-21-9-5-3-6-10-21)29(38-18-26(35)31-23-13-15-24(16-14-23)34(36)37)33-28(30-19)27(20(2)32-33)22-11-7-4-8-12-22/h3-16H,17-18H2,1-2H3,(H,31,35).
What are the key properties of 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 523.62 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3832879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).