3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H18ClN3O2 — CID 70925504

IUPAC3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc(-c2cc(=O)n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3n2)c1
InChIInChI=1S/C21H18ClN3O2/c1-13-18(10-14-6-8-16(22)9-7-14)21-23-19(12-20(26)25(21)24-13)15-4-3-5-17(11-15)27-2/h3-9,11-12,24H,10H2,1-2H3
InChIKeyKRDSQANGNBIBPD-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.25
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 70925504) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID70925504
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc(-c2cc(=O)n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3n2)c1
InChIInChI=1S/C21H18ClN3O2/c1-13-18(10-14-6-8-16(22)9-7-14)21-23-19(12-20(26)25(21)24-13)15-4-3-5-17(11-15)27-2/h3-9,11-12,24H,10H2,1-2H3
InChIKeyKRDSQANGNBIBPD-UHFFFAOYSA-N
XLogP4.25
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 70925504) is 3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc(-c2cc(=O)n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3n2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KRDSQANGNBIBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-13-18(10-14-6-8-16(22)9-7-14)21-23-19(12-20(26)25(21)24-13)15-4-3-5-17(11-15)27-2/h3-9,11-12,24H,10H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 379.85 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70925504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).