ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate

C10H9ClN4O2 — CID 23055507

IUPACethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccncn2)n[nH]c1Cl
InChIInChI=1S/C10H9ClN4O2/c1-2-17-10(16)7-8(14-15-9(7)11)6-3-4-12-5-13-6/h3-5H,2H2,1H3,(H,14,15)
InChIKeyJITWFVGJSXJETL-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.70
Rot. Bonds3

About ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate

ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate (PubChem CID 23055507) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate
PubChem CID23055507
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Nameethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccncn2)n[nH]c1Cl
InChIInChI=1S/C10H9ClN4O2/c1-2-17-10(16)7-8(14-15-9(7)11)6-3-4-12-5-13-6/h3-5H,2H2,1H3,(H,14,15)
InChIKeyJITWFVGJSXJETL-UHFFFAOYSA-N
XLogP1.70
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(6-bromo-2-pyridinyl)-5-chloro-1H-pyrazole-4-carboxylate
CID 23055492
ethyl 4-chloro-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 601590
ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate
CID 53206373
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619
diethyl 2-pyridin-2-ylpyridine-3,4-dicarboxylate;ruthenium
CID 174651960
ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate
CID 122239334
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
ethyl 3-chloro-2H-indazole-6-carboxylate
CID 131699852
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate
CID 70471541
ethyl 4-chloro-2-oxo-1H-1,6-naphthyridine-3-carboxylate
CID 59699624
methyl 5-chloro-3-(6-fluoro-2-pyridinyl)-1H-pyrazole-4-carboxylate
CID 23055536

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate (CID 23055507) is ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccncn2)n[nH]c1Cl.
What is the InChIKey of ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate?
The InChIKey is JITWFVGJSXJETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c1-2-17-10(16)7-8(14-15-9(7)11)6-3-4-12-5-13-6/h3-5H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate?
ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate has a molecular weight of 252.66 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 23055507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).