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

C19H24N6O3 — CID 123342815

IUPACethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C3CCCCCC3)n2)c1
InChIInChI=1S/C19H24N6O3/c1-3-28-18(26)13-10-20-24(12-13)19-22-15-11-21-25(16(15)17(23-19)27-2)14-8-6-4-5-7-9-14/h10-12,14H,3-9H2,1-2H3
InChIKeyAHMVGXHIDRDDLP-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.09
Rot. Bonds5

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

ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate (PubChem CID 123342815) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
PubChem CID123342815
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Nameethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C3CCCCCC3)n2)c1
InChIInChI=1S/C19H24N6O3/c1-3-28-18(26)13-10-20-24(12-13)19-22-15-11-21-25(16(15)17(23-19)27-2)14-8-6-4-5-7-9-14/h10-12,14H,3-9H2,1-2H3
InChIKeyAHMVGXHIDRDDLP-UHFFFAOYSA-N
XLogP3.09
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate (CID 123342815) is ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C3CCCCCC3)n2)c1.
What is the InChIKey of ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The InChIKey is AHMVGXHIDRDDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-3-28-18(26)13-10-20-24(12-13)19-22-15-11-21-25(16(15)17(23-19)27-2)14-8-6-4-5-7-9-14/h10-12,14H,3-9H2,1-2H3.
What are the key properties of ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 123342815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).