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

C10H13F3N4O4 — CID 79261971

IUPAC2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1nn(C)c(N(CC(=O)O)CC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F3N4O4/c1-3-6-8(17(20)21)9(15(2)14-6)16(4-7(18)19)5-10(11,12)13/h3-5H2,1-2H3,(H,18,19)
InChIKeyWONNUURIIHENMT-UHFFFAOYSA-N
MW310.23 g/mol
LogP1.34
Rot. Bonds6

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

2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79261971) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79261971
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Name2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1nn(C)c(N(CC(=O)O)CC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F3N4O4/c1-3-6-8(17(20)21)9(15(2)14-6)16(4-7(18)19)5-10(11,12)13/h3-5H2,1-2H3,(H,18,19)
InChIKeyWONNUURIIHENMT-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
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-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79261971) is 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCc1nn(C)c(N(CC(=O)O)CC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WONNUURIIHENMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-3-6-8(17(20)21)9(15(2)14-6)16(4-7(18)19)5-10(11,12)13/h3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 310.23 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79261971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).