N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide

C14H19FN4O4 — CID 134068504

IUPACN-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide
SMILESCC(CNC(=O)C1NNC(C)C1[N+](=O)[O-])Oc1ccc(F)cc1
InChIInChI=1S/C14H19FN4O4/c1-8(23-11-5-3-10(15)4-6-11)7-16-14(20)12-13(19(21)22)9(2)17-18-12/h3-6,8-9,12-13,17-18H,7H2,1-2H3,(H,16,20)
InChIKeyAWUXCXDFONGYCJ-UHFFFAOYSA-N
MW326.33 g/mol
LogP0.22
Rot. Bonds6

About N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide

N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide (PubChem CID 134068504) has the molecular formula C14H19FN4O4 and a molecular weight of 326.33 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide
PubChem CID134068504
Molecular FormulaC14H19FN4O4
Molecular Weight326.33 g/mol
Exact Mass326.14
IUPAC NameN-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide
SMILESCC(CNC(=O)C1NNC(C)C1[N+](=O)[O-])Oc1ccc(F)cc1
InChIInChI=1S/C14H19FN4O4/c1-8(23-11-5-3-10(15)4-6-11)7-16-14(20)12-13(19(21)22)9(2)17-18-12/h3-6,8-9,12-13,17-18H,7H2,1-2H3,(H,16,20)
InChIKeyAWUXCXDFONGYCJ-UHFFFAOYSA-N
XLogP0.22
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide?
The IUPAC name of N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide (CID 134068504) is N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide is CC(CNC(=O)C1NNC(C)C1[N+](=O)[O-])Oc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide?
The InChIKey is AWUXCXDFONGYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O4/c1-8(23-11-5-3-10(15)4-6-11)7-16-14(20)12-13(19(21)22)9(2)17-18-12/h3-6,8-9,12-13,17-18H,7H2,1-2H3,(H,16,20).
What are the key properties of N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide?
N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide has a molecular weight of 326.33 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide is sourced from PubChem (CID 134068504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).