ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate

C10H9ClN4O2 — CID 81497796

IUPACethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C10H9ClN4O2/c1-2-17-9(16)7-5-13-15(6-7)8-3-4-12-10(11)14-8/h3-6H,2H2,1H3
InChIKeyCMRQSYZLIRHLRS-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.49
Rot. Bonds3

About ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate

ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate (PubChem CID 81497796) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate
PubChem CID81497796
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Nameethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C10H9ClN4O2/c1-2-17-9(16)7-5-13-15(6-7)8-3-4-12-10(11)14-8/h3-6H,2H2,1H3
InChIKeyCMRQSYZLIRHLRS-UHFFFAOYSA-N
XLogP1.49
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate (CID 81497796) is ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccnc(Cl)n2)c1.
What is the InChIKey of ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is CMRQSYZLIRHLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c1-2-17-9(16)7-5-13-15(6-7)8-3-4-12-10(11)14-8/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate?
ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 252.66 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 81497796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).