dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate

C12H10ClN3O4 — CID 66672641

IUPACdimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C12H10ClN3O4/c1-19-11(17)8-6-9(12(18)20-2)16(15-8)10-7(13)4-3-5-14-10/h3-6H,1-2H3
InChIKeyCVIONWAKJXKUNO-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.49
Rot. Bonds3

About dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate

dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate (PubChem CID 66672641) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate
PubChem CID66672641
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Namedimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C12H10ClN3O4/c1-19-11(17)8-6-9(12(18)20-2)16(15-8)10-7(13)4-3-5-14-10/h3-6H,1-2H3
InChIKeyCVIONWAKJXKUNO-UHFFFAOYSA-N
XLogP1.49
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate (CID 66672641) is dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(-c2ncccc2Cl)n1.
What is the InChIKey of dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate?
The InChIKey is CVIONWAKJXKUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-19-11(17)8-6-9(12(18)20-2)16(15-8)10-7(13)4-3-5-14-10/h3-6H,1-2H3.
What are the key properties of dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate?
dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate has a molecular weight of 295.68 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-chloro-2-pyridinyl)pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 66672641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).