6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H21ClN4O — CID 4177096

IUPAC6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCc3ccccc3Cl)cnn2c(C)c1Cc1ccccc1
InChIInChI=1S/C23H21ClN4O/c1-15-19(12-17-8-4-3-5-9-17)16(2)28-22(27-15)20(14-26-28)23(29)25-13-18-10-6-7-11-21(18)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)
InChIKeyOCYKVDVMRULMTN-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.52
Rot. Bonds5

About 6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4177096) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4177096
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCc3ccccc3Cl)cnn2c(C)c1Cc1ccccc1
InChIInChI=1S/C23H21ClN4O/c1-15-19(12-17-8-4-3-5-9-17)16(2)28-22(27-15)20(14-26-28)23(29)25-13-18-10-6-7-11-21(18)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)
InChIKeyOCYKVDVMRULMTN-UHFFFAOYSA-N
XLogP4.52
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4177096) is 6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCc3ccccc3Cl)cnn2c(C)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OCYKVDVMRULMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-15-19(12-17-8-4-3-5-9-17)16(2)28-22(27-15)20(14-26-28)23(29)25-13-18-10-6-7-11-21(18)24/h3-11,14H,12-13H2,1-2H3,(H,25,29).
What are the key properties of 6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-N-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4177096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).