ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate

C31H26N6O4 — CID 137297511

IUPACethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate
SMILESCCOC(=O)n1ccc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O)c2-c2ccc(OC)cc2)n1
InChIInChI=1S/C31H26N6O4/c1-3-41-31(39)36-19-18-24(34-36)32-28-26(21-14-16-23(40-2)17-15-21)30(38)37-29(33-28)25(20-10-6-4-7-11-20)27(35-37)22-12-8-5-9-13-22/h4-19,33H,3H2,1-2H3,(H,32,34)
InChIKeyJVLMKJFTVYMJIA-UHFFFAOYSA-N
MW546.59 g/mol
LogP5.98
Rot. Bonds7

About ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate

ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate (PubChem CID 137297511) has the molecular formula C31H26N6O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate
PubChem CID137297511
Molecular FormulaC31H26N6O4
Molecular Weight546.59 g/mol
Exact Mass546.20
IUPAC Nameethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate
SMILESCCOC(=O)n1ccc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O)c2-c2ccc(OC)cc2)n1
InChIInChI=1S/C31H26N6O4/c1-3-41-31(39)36-19-18-24(34-36)32-28-26(21-14-16-23(40-2)17-15-21)30(38)37-29(33-28)25(20-10-6-4-7-11-20)27(35-37)22-12-8-5-9-13-22/h4-19,33H,3H2,1-2H3,(H,32,34)
InChIKeyJVLMKJFTVYMJIA-UHFFFAOYSA-N
XLogP5.98
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-(4-methoxyphenyl)-2,3-diphenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134305963
3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307398
6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134306078
[3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 134307533
5-Hydroxy-6-(4-methoxyphenyl)-4-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7-one
CID 134347333
5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137297203
5-[(4-hydroxy-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137297204
6-(4-methoxyphenyl)-5-[(6-methoxypyridazin-3-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137297206
2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile
CID 137297208
6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137297209
5-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazine-2-carbonitrile
CID 137297210
7-hydroxy-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137297212

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate (CID 137297511) is ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate is CCOC(=O)n1ccc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O)c2-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate?
The InChIKey is JVLMKJFTVYMJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O4/c1-3-41-31(39)36-19-18-24(34-36)32-28-26(21-14-16-23(40-2)17-15-21)30(38)37-29(33-28)25(20-10-6-4-7-11-20)27(35-37)22-12-8-5-9-13-22/h4-19,33H,3H2,1-2H3,(H,32,34).
What are the key properties of ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate?
ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate has a molecular weight of 546.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 137297511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).