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

C10H13F3N4O4 — CID 79790867

IUPAC2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-4-16-7(6(17(20)21)5(2)15-16)14-9(3,8(18)19)10(11,12)13/h14H,4H2,1-3H3,(H,18,19)
InChIKeyZZHPGMMSHFAOGC-UHFFFAOYSA-N
MW310.23 g/mol
LogP1.94
Rot. Bonds5

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

2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790867) 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)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790867
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Name2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-4-16-7(6(17(20)21)5(2)15-16)14-9(3,8(18)19)10(11,12)13/h14H,4H2,1-3H3,(H,18,19)
InChIKeyZZHPGMMSHFAOGC-UHFFFAOYSA-N
XLogP1.94
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 51.94
H-Bond Donors ≤ 52
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)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790867) is 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCn1nc(C)c([N+](=O)[O-])c1NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is ZZHPGMMSHFAOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-4-16-7(6(17(20)21)5(2)15-16)14-9(3,8(18)19)10(11,12)13/h14H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 310.23 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 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)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).