ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate

C18H16N6O3 — CID 146507240

IUPACethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3[nH]cnc3n2)c1
InChIInChI=1S/C18H16N6O3/c1-2-26-17(25)13-8-21-24(9-13)18-22-15-14(19-11-20-15)16(23-18)27-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,20,22,23)
InChIKeyVJYNGKQLRHJMGF-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.29
Rot. Bonds6

About ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate

ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate (PubChem CID 146507240) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate
PubChem CID146507240
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC Nameethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3[nH]cnc3n2)c1
InChIInChI=1S/C18H16N6O3/c1-2-26-17(25)13-8-21-24(9-13)18-22-15-14(19-11-20-15)16(23-18)27-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,20,22,23)
InChIKeyVJYNGKQLRHJMGF-UHFFFAOYSA-N
XLogP2.29
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[7-[(4-methylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 157196005
ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762457
ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762245
ethyl 1-[7-[[4-(dipropylcarbamoyl)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762192
ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762435
methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate
CID 156762275
ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762128
ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate
CID 156762357
ethyl 1-[9-[(2-bromo-5-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762470
methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate
CID 156762373
ethyl 1-[9-[[4-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762360
ethyl 1-[7-methoxy-1-(2-phenoxyethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123949204

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate (CID 146507240) is ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3[nH]cnc3n2)c1.
What is the InChIKey of ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate?
The InChIKey is VJYNGKQLRHJMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3/c1-2-26-17(25)13-8-21-24(9-13)18-22-15-14(19-11-20-15)16(23-18)27-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,20,22,23).
What are the key properties of ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate?
ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate has a molecular weight of 364.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 146507240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).