ethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate

C13H13ClN4O2 — CID 86698982

IUPACethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccnc(Cl)n2)nc1C1CC1
InChIInChI=1S/C13H13ClN4O2/c1-2-20-12(19)9-7-18(17-11(9)8-3-4-8)10-5-6-15-13(14)16-10/h5-8H,2-4H2,1H3
InChIKeyQSQQBPVWBVSKBJ-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.37
Rot. Bonds4

About ethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate

ethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate (PubChem CID 86698982) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is ethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate
PubChem CID86698982
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Nameethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccnc(Cl)n2)nc1C1CC1
InChIInChI=1S/C13H13ClN4O2/c1-2-20-12(19)9-7-18(17-11(9)8-3-4-8)10-5-6-15-13(14)16-10/h5-8H,2-4H2,1H3
InChIKeyQSQQBPVWBVSKBJ-UHFFFAOYSA-N
XLogP2.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.37
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)-3-cyclopropylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate (CID 86698982) is ethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccnc(Cl)n2)nc1C1CC1.
What is the InChIKey of ethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate?
The InChIKey is QSQQBPVWBVSKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-2-20-12(19)9-7-18(17-11(9)8-3-4-8)10-5-6-15-13(14)16-10/h5-8H,2-4H2,1H3.
What are the key properties of ethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate?
ethyl 1-(2-chloropyrimidin-4-yl)-3-cyclopropylpyrazole-4-carboxylate has a molecular weight of 292.73 g/mol, XLogP of 2.37, 4 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)-3-cyclopropylpyrazole-4-carboxylate is sourced from PubChem (CID 86698982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).