methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate

C21H15N3O4 — CID 29092222

IUPACmethyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2cc(-c3ccccc3)nn12
InChIInChI=1S/C21H15N3O4/c1-26-21(25)17-10-15(14-7-8-18-19(9-14)28-12-27-18)22-20-11-16(23-24(17)20)13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyDCSWTUKGGUNNLU-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.58
Rot. Bonds3

About methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 29092222) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID29092222
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Namemethyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2cc(-c3ccccc3)nn12
InChIInChI=1S/C21H15N3O4/c1-26-21(25)17-10-15(14-7-8-18-19(9-14)28-12-27-18)22-20-11-16(23-24(17)20)13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyDCSWTUKGGUNNLU-UHFFFAOYSA-N
XLogP3.58
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate
CID 22677261
N-(1,3-benzodioxol-5-ylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1256671
N-butyl-5-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877537
5-phenylpyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
CID 19916307
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 42877550
N-ethoxy-5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877528
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
methyl 3-bromo-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916288
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
5-(4-fluorophenyl)-2-phenyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 93009070
1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 171932564

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 29092222) is methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2cc(-c3ccccc3)nn12.
What is the InChIKey of methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is DCSWTUKGGUNNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-26-21(25)17-10-15(14-7-8-18-19(9-14)28-12-27-18)22-20-11-16(23-24(17)20)13-5-3-2-4-6-13/h2-11H,12H2,1H3.
What are the key properties of methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 29092222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).