2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C10H13F3N4O4 — CID 79262202

IUPAC2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-3-16-9(8(17(20)21)6(2)14-16)15(4-7(18)19)5-10(11,12)13/h3-5H2,1-2H3,(H,18,19)
InChIKeySXAMKADUDMHEBJ-UHFFFAOYSA-N
MW310.23 g/mol
LogP1.57
Rot. Bonds6

About 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262202) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262202
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Name2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-3-16-9(8(17(20)21)6(2)14-16)15(4-7(18)19)5-10(11,12)13/h3-5H2,1-2H3,(H,18,19)
InChIKeySXAMKADUDMHEBJ-UHFFFAOYSA-N
XLogP1.57
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
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 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262202) is 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCn1nc(C)c([N+](=O)[O-])c1N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is SXAMKADUDMHEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-3-16-9(8(17(20)21)6(2)14-16)15(4-7(18)19)5-10(11,12)13/h3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 310.23 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).