1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid

C16H12ClFN2O5 — CID 139754434

IUPAC1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid
SMILESC#CCOc1cc(-n2cc(C(=O)O)c(C(=O)OCC)n2)c(F)cc1Cl
InChIInChI=1S/C16H12ClFN2O5/c1-3-5-25-13-7-12(11(18)6-10(13)17)20-8-9(15(21)22)14(19-20)16(23)24-4-2/h1,6-8H,4-5H2,2H3,(H,21,22)
InChIKeyZCOBWINWPGSDQC-UHFFFAOYSA-N
MW366.73 g/mol
LogP2.55
Rot. Bonds6

About 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid

1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid (PubChem CID 139754434) has the molecular formula C16H12ClFN2O5 and a molecular weight of 366.73 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid
PubChem CID139754434
Molecular FormulaC16H12ClFN2O5
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid
SMILESC#CCOc1cc(-n2cc(C(=O)O)c(C(=O)OCC)n2)c(F)cc1Cl
InChIInChI=1S/C16H12ClFN2O5/c1-3-5-25-13-7-12(11(18)6-10(13)17)20-8-9(15(21)22)14(19-20)16(23)24-4-2/h1,6-8H,4-5H2,2H3,(H,21,22)
InChIKeyZCOBWINWPGSDQC-UHFFFAOYSA-N
XLogP2.55
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid (CID 139754434) is 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid is C#CCOc1cc(-n2cc(C(=O)O)c(C(=O)OCC)n2)c(F)cc1Cl.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid?
The InChIKey is ZCOBWINWPGSDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O5/c1-3-5-25-13-7-12(11(18)6-10(13)17)20-8-9(15(21)22)14(19-20)16(23)24-4-2/h1,6-8H,4-5H2,2H3,(H,21,22).
What are the key properties of 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid?
1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid has a molecular weight of 366.73 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid is sourced from PubChem (CID 139754434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).