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

C20H17ClFN5O5 — CID 55305146

IUPAC[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)n1
InChIInChI=1S/C20H17ClFN5O5/c1-10-8-11(2)26(25-10)17-7-5-14(21)18(24-17)20(29)32-12(3)19(28)23-13-4-6-15(22)16(9-13)27(30)31/h4-9,12H,1-3H3,(H,23,28)
InChIKeyCIDMVPINYNTHCX-UHFFFAOYSA-N
MW461.84 g/mol
LogP3.77
Rot. Bonds6

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

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305146) has the molecular formula C20H17ClFN5O5 and a molecular weight of 461.84 g/mol. Its IUPAC name is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55305146
Molecular FormulaC20H17ClFN5O5
Molecular Weight461.84 g/mol
Exact Mass461.09
IUPAC Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)n1
InChIInChI=1S/C20H17ClFN5O5/c1-10-8-11(2)26(25-10)17-7-5-14(21)18(24-17)20(29)32-12(3)19(28)23-13-4-6-15(22)16(9-13)27(30)31/h4-9,12H,1-3H3,(H,23,28)
InChIKeyCIDMVPINYNTHCX-UHFFFAOYSA-N
XLogP3.77
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.84
LogP ≤ 53.77
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 [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305146) is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)n1.
What is the InChIKey of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is CIDMVPINYNTHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O5/c1-10-8-11(2)26(25-10)17-7-5-14(21)18(24-17)20(29)32-12(3)19(28)23-13-4-6-15(22)16(9-13)27(30)31/h4-9,12H,1-3H3,(H,23,28).
What are the key properties of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 461.84 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).