ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate

C12H10ClN3O3 — CID 58386067

IUPACethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cn2)cc1C=O
InChIInChI=1S/C12H10ClN3O3/c1-2-19-12(18)11-8(7-17)6-16(15-11)10-4-3-9(13)5-14-10/h3-7H,2H2,1H3
InChIKeyUVIBWRQBGRWSTG-UHFFFAOYSA-N
MW279.68 g/mol
LogP1.91
Rot. Bonds4

About ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate

ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate (PubChem CID 58386067) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate
PubChem CID58386067
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Nameethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cn2)cc1C=O
InChIInChI=1S/C12H10ClN3O3/c1-2-19-12(18)11-8(7-17)6-16(15-11)10-4-3-9(13)5-14-10/h3-7H,2H2,1H3
InChIKeyUVIBWRQBGRWSTG-UHFFFAOYSA-N
XLogP1.91
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate (CID 58386067) is ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cn2)cc1C=O.
What is the InChIKey of ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate?
The InChIKey is UVIBWRQBGRWSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-2-19-12(18)11-8(7-17)6-16(15-11)10-4-3-9(13)5-14-10/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate?
ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate has a molecular weight of 279.68 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate is sourced from PubChem (CID 58386067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).