ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate

C12H10FN3O3 — CID 87293814

IUPACethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ncccc2F)c1C=O
InChIInChI=1S/C12H10FN3O3/c1-2-19-12(18)10-7(6-17)9(15-16-10)11-8(13)4-3-5-14-11/h3-6H,2H2,1H3,(H,15,16)
InChIKeyVYVVNBLRBQBAKR-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.60
Rot. Bonds4

About ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate

ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate (PubChem CID 87293814) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate
PubChem CID87293814
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Nameethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ncccc2F)c1C=O
InChIInChI=1S/C12H10FN3O3/c1-2-19-12(18)10-7(6-17)9(15-16-10)11-8(13)4-3-5-14-11/h3-6H,2H2,1H3,(H,15,16)
InChIKeyVYVVNBLRBQBAKR-UHFFFAOYSA-N
XLogP1.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate (CID 87293814) is ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(-c2ncccc2F)c1C=O.
What is the InChIKey of ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate?
The InChIKey is VYVVNBLRBQBAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/c1-2-19-12(18)10-7(6-17)9(15-16-10)11-8(13)4-3-5-14-11/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate?
ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate has a molecular weight of 263.23 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluoro-2-pyridinyl)-4-formyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 87293814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).