ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H14ClN3O4 — CID 90110858

IUPACethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OC)c3)nc12
InChIInChI=1S/C16H14ClN3O4/c1-3-24-16(22)10-8-18-20-14(21)7-12(19-15(10)20)9-4-5-11(17)13(6-9)23-2/h4-8,18H,3H2,1-2H3
InChIKeyLUTIZPWLBWINTG-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.53
Rot. Bonds4

About ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 90110858) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID90110858
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Nameethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OC)c3)nc12
InChIInChI=1S/C16H14ClN3O4/c1-3-24-16(22)10-8-18-20-14(21)7-12(19-15(10)20)9-4-5-11(17)13(6-9)23-2/h4-8,18H,3H2,1-2H3
InChIKeyLUTIZPWLBWINTG-UHFFFAOYSA-N
XLogP2.53
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid
CID 90110510
5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90109319
ethyl 5-(1-ethylindazol-5-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 90111692
ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162614062
5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 90110904
ethyl 5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55839953
ethyl 2-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 162494484
ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 110252122
ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 54768557
ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 126824361
ethyl 3-(tert-butylamino)-2-(4-chlorophenyl)-5H-imidazo[1,2-b]pyrazole-7-carboxylate
CID 53380589
ethyl 5-[[2-(2-fluorophenyl)acetyl]oxymethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166191888

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 90110858) is ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OC)c3)nc12.
What is the InChIKey of ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LUTIZPWLBWINTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-3-24-16(22)10-8-18-20-14(21)7-12(19-15(10)20)9-4-5-11(17)13(6-9)23-2/h4-8,18H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 347.76 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 90110858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).