ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H14ClN3O3 — CID 54768557

IUPACethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3)c(Cl)nc12
InChIInChI=1S/C16H14ClN3O3/c1-2-23-16(22)12-9-18-20-14(12)19-13(17)11(15(20)21)8-10-6-4-3-5-7-10/h3-7,9,18H,2,8H2,1H3
InChIKeyFCIVWNWXULADOX-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.44
Rot. Bonds4

About ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 54768557) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID54768557
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Nameethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3)c(Cl)nc12
InChIInChI=1S/C16H14ClN3O3/c1-2-23-16(22)12-9-18-20-14(12)19-13(17)11(15(20)21)8-10-6-4-3-5-7-10/h3-7,9,18H,2,8H2,1H3
InChIKeyFCIVWNWXULADOX-UHFFFAOYSA-N
XLogP2.44
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxycarbonyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 67540522
ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
CID 90101722
diethyl 4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
CID 139267074
ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 58158628
CID 171352742
CID 171352742
5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 3422239
5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 54768593
ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55839953
6-[(4-chlorophenyl)methyl]-5-methyl-3-(piperidine-1-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 6619197
ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate
CID 15401293
ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 90110858
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 54768557) is ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3)c(Cl)nc12.
What is the InChIKey of ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is FCIVWNWXULADOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-2-23-16(22)12-9-18-20-14(12)19-13(17)11(15(20)21)8-10-6-4-3-5-7-10/h3-7,9,18H,2,8H2,1H3.
What are the key properties of ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 331.76 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 54768557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).