ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate

C13H12ClN3O3 — CID 66587473

IUPACethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C13H12ClN3O3/c1-3-20-13(19)11-7-10(8(2)18)16-17(11)12-9(14)5-4-6-15-12/h4-7H,3H2,1-2H3
InChIKeyKKQXKBFAJHFROE-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.30
Rot. Bonds4

About ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate

ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate (PubChem CID 66587473) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
PubChem CID66587473
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Nameethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C13H12ClN3O3/c1-3-20-13(19)11-7-10(8(2)18)16-17(11)12-9(14)5-4-6-15-12/h4-7H,3H2,1-2H3
InChIKeyKKQXKBFAJHFROE-UHFFFAOYSA-N
XLogP2.30
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate (CID 66587473) is ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(C)=O)nn1-c1ncccc1Cl.
What is the InChIKey of ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The InChIKey is KKQXKBFAJHFROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-3-20-13(19)11-7-10(8(2)18)16-17(11)12-9(14)5-4-6-15-12/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate has a molecular weight of 293.71 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate is sourced from PubChem (CID 66587473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).