ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate

C18H14ClN7O3 — CID 170724579

IUPACethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(Cl)nc3c2ncn3CC(=O)c2ccccn2)n1
InChIInChI=1S/C18H14ClN7O3/c1-2-29-17(28)12-6-8-26(24-12)16-14-15(22-18(19)23-16)25(10-21-14)9-13(27)11-5-3-4-7-20-11/h3-8,10H,2,9H2,1H3
InChIKeyVRPAYULVWJVQKK-UHFFFAOYSA-N
MW411.81 g/mol
LogP2.12
Rot. Bonds6

About ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate

ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate (PubChem CID 170724579) has the molecular formula C18H14ClN7O3 and a molecular weight of 411.81 g/mol. Its IUPAC name is ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate
PubChem CID170724579
Molecular FormulaC18H14ClN7O3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Nameethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(Cl)nc3c2ncn3CC(=O)c2ccccn2)n1
InChIInChI=1S/C18H14ClN7O3/c1-2-29-17(28)12-6-8-26(24-12)16-14-15(22-18(19)23-16)25(10-21-14)9-13(27)11-5-3-4-7-20-11/h3-8,10H,2,9H2,1H3
InChIKeyVRPAYULVWJVQKK-UHFFFAOYSA-N
XLogP2.12
TPSA117.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate (CID 170724579) is ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2nc(Cl)nc3c2ncn3CC(=O)c2ccccn2)n1.
What is the InChIKey of ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate?
The InChIKey is VRPAYULVWJVQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN7O3/c1-2-29-17(28)12-6-8-26(24-12)16-14-15(22-18(19)23-16)25(10-21-14)9-13(27)11-5-3-4-7-20-11/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate?
ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate has a molecular weight of 411.81 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 170724579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).