N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine

C14H17FN4O3 — CID 47037667

IUPACN-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(N(C)CCOc2ccccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C14H17FN4O3/c1-10-13(19(20)21)14(18(3)16-10)17(2)8-9-22-12-7-5-4-6-11(12)15/h4-7H,8-9H2,1-3H3
InChIKeyOWJWOZORRLUSOD-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.29
Rot. Bonds6

About N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine

N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine (PubChem CID 47037667) has the molecular formula C14H17FN4O3 and a molecular weight of 308.31 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine
PubChem CID47037667
Molecular FormulaC14H17FN4O3
Molecular Weight308.31 g/mol
Exact Mass308.13
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(N(C)CCOc2ccccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C14H17FN4O3/c1-10-13(19(20)21)14(18(3)16-10)17(2)8-9-22-12-7-5-4-6-11(12)15/h4-7H,8-9H2,1-3H3
InChIKeyOWJWOZORRLUSOD-UHFFFAOYSA-N
XLogP2.29
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
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-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine (CID 47037667) is N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(N(C)CCOc2ccccc2F)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine?
The InChIKey is OWJWOZORRLUSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O3/c1-10-13(19(20)21)14(18(3)16-10)17(2)8-9-22-12-7-5-4-6-11(12)15/h4-7H,8-9H2,1-3H3.
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine?
N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine has a molecular weight of 308.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 47037667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).