ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H21ClN4O3 — CID 55839953

IUPACethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(CN(C)C(C)c3ccccc3Cl)nc12
InChIInChI=1S/C19H21ClN4O3/c1-4-27-19(26)15-10-21-24-17(25)9-13(22-18(15)24)11-23(3)12(2)14-7-5-6-8-16(14)20/h5-10,12,21H,4,11H2,1-3H3
InChIKeyZQHWGTJZRUFXFU-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.05
Rot. Bonds6

About ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 55839953) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID55839953
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Nameethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(CN(C)C(C)c3ccccc3Cl)nc12
InChIInChI=1S/C19H21ClN4O3/c1-4-27-19(26)15-10-21-24-17(25)9-13(22-18(15)24)11-23(3)12(2)14-7-5-6-8-16(14)20/h5-10,12,21H,4,11H2,1-3H3
InChIKeyZQHWGTJZRUFXFU-UHFFFAOYSA-N
XLogP3.05
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 55839953) is ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c[nH]n2c(=O)cc(CN(C)C(C)c3ccccc3Cl)nc12.
What is the InChIKey of ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is ZQHWGTJZRUFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-4-27-19(26)15-10-21-24-17(25)9-13(22-18(15)24)11-23(3)12(2)14-7-5-6-8-16(14)20/h5-10,12,21H,4,11H2,1-3H3.
What are the key properties of ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 388.86 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 55839953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).