ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate

C13H14N6O3 — CID 123392570

IUPACethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C)n2)c1
InChIInChI=1S/C13H14N6O3/c1-4-22-12(20)8-5-15-19(7-8)13-16-9-6-14-18(2)10(9)11(17-13)21-3/h5-7H,4H2,1-3H3
InChIKeyJZVBKGZHOLKYLY-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.73
Rot. Bonds4

About ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate

ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate (PubChem CID 123392570) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
PubChem CID123392570
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Nameethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C)n2)c1
InChIInChI=1S/C13H14N6O3/c1-4-22-12(20)8-5-15-19(7-8)13-16-9-6-14-18(2)10(9)11(17-13)21-3/h5-7H,4H2,1-3H3
InChIKeyJZVBKGZHOLKYLY-UHFFFAOYSA-N
XLogP0.73
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate
CID 118323891
Ethyl 1-(1-cyclohexyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
CID 123172248
Ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123179032
ethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123185677
Ethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123251075
Ethyl 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123321070
Ethyl 1-(1-cyclooctyl-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
CID 123327772
Ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123390374
Ethyl 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123467660
Ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123536489
Ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123544828
Ethyl 1-[7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123671476

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate (CID 123392570) is ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C)n2)c1.
What is the InChIKey of ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The InChIKey is JZVBKGZHOLKYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-4-22-12(20)8-5-15-19(7-8)13-16-9-6-14-18(2)10(9)11(17-13)21-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate has a molecular weight of 302.29 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 123392570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).