ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid

C20H17FI2N6O4 — CID 157177590

IUPACethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1ccn[nH]1.Fc1cc(I)ccn1.O=C(O)c1ccn(-c2cc(I)ccn2)n1
InChIInChI=1S/C9H6IN3O2.C6H8N2O2.C5H3FIN/c10-6-1-3-11-8(5-6)13-4-2-7(12-13)9(14)15;1-2-10-6(9)5-3-4-7-8-5;6-5-3-4(7)1-2-8-5/h1-5H,(H,14,15);3-4H,2H2,1H3,(H,7,8);1-3H
InChIKeyAOERLYKGDHIRSD-UHFFFAOYSA-N
MW678.20 g/mol
LogP3.98
Rot. Bonds4

About ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid

ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid (PubChem CID 157177590) has the molecular formula C20H17FI2N6O4 and a molecular weight of 678.20 g/mol. Its IUPAC name is ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid
PubChem CID157177590
Molecular FormulaC20H17FI2N6O4
Molecular Weight678.20 g/mol
Exact Mass677.94
IUPAC Nameethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1ccn[nH]1.Fc1cc(I)ccn1.O=C(O)c1ccn(-c2cc(I)ccn2)n1
InChIInChI=1S/C9H6IN3O2.C6H8N2O2.C5H3FIN/c10-6-1-3-11-8(5-6)13-4-2-7(12-13)9(14)15;1-2-10-6(9)5-3-4-7-8-5;6-5-3-4(7)1-2-8-5/h1-5H,(H,14,15);3-4H,2H2,1H3,(H,7,8);1-3H
InChIKeyAOERLYKGDHIRSD-UHFFFAOYSA-N
XLogP3.98
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.20
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-(5-fluoropyridin-2-yl)-1H-pyrazole-3-carboxylate
CID 57576801
(R)-ethyl 4-((3-methyl-4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methyl)-1H-pyrazole-3-carboxylate
CID 58486591
Ethyl 1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate
CID 132210624
Ethyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-6-(4-fluoroanilino)-2-pyridinyl]pyrazole-3-carboxylate
CID 132210729
Ethyl 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate
CID 132210783
Ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate
CID 140823868
5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylate
CID 158005212
Methyl 1-(4-amino-3-fluoro-5-iodo-2-pyridinyl)pyrazole-3-carboxylate
CID 166505958
Methyl 1-(4-amino-3-fluoro-2-pyridinyl)pyrazole-3-carboxylate
CID 166505962
Methyl 1-(3-fluoro-5-iodo-2-pyridinyl)pyrazole-3-carboxylate
CID 172270246
3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate
CID 175894478
1-[6-(4,4-Difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate
CID 175894516

Frequently Asked Questions

What is the IUPAC name of ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid?
The IUPAC name of ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid (CID 157177590) is ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid?
The canonical SMILES for ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid is CCOC(=O)c1ccn[nH]1.Fc1cc(I)ccn1.O=C(O)c1ccn(-c2cc(I)ccn2)n1.
What is the InChIKey of ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid?
The InChIKey is AOERLYKGDHIRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6IN3O2.C6H8N2O2.C5H3FIN/c10-6-1-3-11-8(5-6)13-4-2-7(12-13)9(14)15;1-2-10-6(9)5-3-4-7-8-5;6-5-3-4(7)1-2-8-5/h1-5H,(H,14,15);3-4H,2H2,1H3,(H,7,8);1-3H.
What are the key properties of ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid?
ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid has a molecular weight of 678.20 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-pyrazole-5-carboxylate;2-fluoro-4-iodopyridine;1-(4-iodo-2-pyridinyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 157177590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).