[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C19H15ClFN5O5 — CID 4692420

IUPAC[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])n2)n1
InChIInChI=1S/C19H15ClFN5O5/c1-10-7-11(2)25(24-10)16-6-4-13(20)18(23-16)19(28)31-9-17(27)22-14-5-3-12(21)8-15(14)26(29)30/h3-8H,9H2,1-2H3,(H,22,27)
InChIKeyUGXCLVCHLGLGCC-UHFFFAOYSA-N
MW447.81 g/mol
LogP3.38
Rot. Bonds6

About [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 4692420) has the molecular formula C19H15ClFN5O5 and a molecular weight of 447.81 g/mol. Its IUPAC name is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID4692420
Molecular FormulaC19H15ClFN5O5
Molecular Weight447.81 g/mol
Exact Mass447.07
IUPAC Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])n2)n1
InChIInChI=1S/C19H15ClFN5O5/c1-10-7-11(2)25(24-10)16-6-4-13(20)18(23-16)19(28)31-9-17(27)22-14-5-3-12(21)8-15(14)26(29)30/h3-8H,9H2,1-2H3,(H,22,27)
InChIKeyUGXCLVCHLGLGCC-UHFFFAOYSA-N
XLogP3.38
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.81
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 4692420) is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])n2)n1.
What is the InChIKey of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is UGXCLVCHLGLGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O5/c1-10-7-11(2)25(24-10)16-6-4-13(20)18(23-16)19(28)31-9-17(27)22-14-5-3-12(21)8-15(14)26(29)30/h3-8H,9H2,1-2H3,(H,22,27).
What are the key properties of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 447.81 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 4692420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).