methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate

C16H16N4O3 — CID 122663432

IUPACmethyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)n2[nH]c(-c3ccc(N(C)C)cc3)cc2n1
InChIInChI=1S/C16H16N4O3/c1-19(2)11-6-4-10(5-7-11)12-8-14-17-13(16(22)23-3)9-15(21)20(14)18-12/h4-9,18H,1-3H3
InChIKeyFMCBHZQNIWGYKE-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.54
Rot. Bonds3

About methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 122663432) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID122663432
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Namemethyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)n2[nH]c(-c3ccc(N(C)C)cc3)cc2n1
InChIInChI=1S/C16H16N4O3/c1-19(2)11-6-4-10(5-7-11)12-8-14-17-13(16(22)23-3)9-15(21)20(14)18-12/h4-9,18H,1-3H3
InChIKeyFMCBHZQNIWGYKE-UHFFFAOYSA-N
XLogP1.54
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 122663432) is methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(=O)n2[nH]c(-c3ccc(N(C)C)cc3)cc2n1.
What is the InChIKey of methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is FMCBHZQNIWGYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-19(2)11-6-4-10(5-7-11)12-8-14-17-13(16(22)23-3)9-15(21)20(14)18-12/h4-9,18H,1-3H3.
What are the key properties of methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylamino)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 122663432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).