3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H19Cl2N3O — CID 59931638

IUPAC3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(C(C)c2nc3c(Cl)c(-c4ccccc4)[nH]n3c(=O)c2C)c(Cl)c1
InChIInChI=1S/C22H19Cl2N3O/c1-12-9-10-16(17(23)11-12)13(2)19-14(3)22(28)27-21(25-19)18(24)20(26-27)15-7-5-4-6-8-15/h4-11,13,26H,1-3H3
InChIKeySRVKRRAPSAMVLV-UHFFFAOYSA-N
MW412.32 g/mol
LogP5.77
Rot. Bonds3

About 3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 59931638) has the molecular formula C22H19Cl2N3O and a molecular weight of 412.32 g/mol. Its IUPAC name is 3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID59931638
Molecular FormulaC22H19Cl2N3O
Molecular Weight412.32 g/mol
Exact Mass411.09
IUPAC Name3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(C(C)c2nc3c(Cl)c(-c4ccccc4)[nH]n3c(=O)c2C)c(Cl)c1
InChIInChI=1S/C22H19Cl2N3O/c1-12-9-10-16(17(23)11-12)13(2)19-14(3)22(28)27-21(25-19)18(24)20(26-27)15-7-5-4-6-8-15/h4-11,13,26H,1-3H3
InChIKeySRVKRRAPSAMVLV-UHFFFAOYSA-N
XLogP5.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 59931638) is 3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1ccc(C(C)c2nc3c(Cl)c(-c4ccccc4)[nH]n3c(=O)c2C)c(Cl)c1.
What is the InChIKey of 3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SRVKRRAPSAMVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O/c1-12-9-10-16(17(23)11-12)13(2)19-14(3)22(28)27-21(25-19)18(24)20(26-27)15-7-5-4-6-8-15/h4-11,13,26H,1-3H3.
What are the key properties of 3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 412.32 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-(2-chloro-4-methylphenyl)ethyl]-6-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 59931638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).