methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate

C22H19N3O2 — CID 57412729

IUPACmethyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccccc3)nn3c(C)cc(C)nc23)cc1
InChIInChI=1S/C22H19N3O2/c1-14-13-15(2)25-21(23-14)19(20(24-25)17-7-5-4-6-8-17)16-9-11-18(12-10-16)22(26)27-3/h4-13H,1-3H3
InChIKeyZIHCQUHKAZEYMQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.47
Rot. Bonds3

About methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate

methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate (PubChem CID 57412729) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
PubChem CID57412729
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Namemethyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccccc3)nn3c(C)cc(C)nc23)cc1
InChIInChI=1S/C22H19N3O2/c1-14-13-15(2)25-21(23-14)19(20(24-25)17-7-5-4-6-8-17)16-9-11-18(12-10-16)22(26)27-3/h4-13H,1-3H3
InChIKeyZIHCQUHKAZEYMQ-UHFFFAOYSA-N
XLogP4.47
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
CID 118473737
N-benzyl-2-[2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 171619030
methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate
CID 156863985
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-(14-phenylpentacen-5-yl)benzoate
CID 102261293
methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate
CID 89469510
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
4-(5,6,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenol
CID 135540467
(4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
CID 4862192
methyl 4-(2-methylphenanthridin-6-yl)benzoate
CID 134946434
methyl 4-(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)benzoate
CID 137316253
methyl 4-(5-methyl-6-oxo-2-phenyl-1H-pyrimidin-4-yl)benzoate
CID 137316255

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate?
The IUPAC name of methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate (CID 57412729) is methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate.
What is the SMILES notation for methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate?
The canonical SMILES for methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate is COC(=O)c1ccc(-c2c(-c3ccccc3)nn3c(C)cc(C)nc23)cc1.
What is the InChIKey of methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate?
The InChIKey is ZIHCQUHKAZEYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-14-13-15(2)25-21(23-14)19(20(24-25)17-7-5-4-6-8-17)16-9-11-18(12-10-16)22(26)27-3/h4-13H,1-3H3.
What are the key properties of methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate?
methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate has a molecular weight of 357.41 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate is sourced from PubChem (CID 57412729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).