1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide

C13H12F3N9O4 — CID 19271610

IUPAC1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C13H12F3N9O4/c14-13(15,16)5-29-8-23-4-9(3-18-23)19-11(26)10-1-2-22(20-10)7-24-6-17-12(21-24)25(27)28/h1-4,6H,5,7-8H2,(H,19,26)
InChIKeySDYWMNVEWHAKFA-UHFFFAOYSA-N
MW415.29 g/mol
LogP0.87
Rot. Bonds8

About 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide

1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19271610) has the molecular formula C13H12F3N9O4 and a molecular weight of 415.29 g/mol. Its IUPAC name is 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
PubChem CID19271610
Molecular FormulaC13H12F3N9O4
Molecular Weight415.29 g/mol
Exact Mass415.10
IUPAC Name1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C13H12F3N9O4/c14-13(15,16)5-29-8-23-4-9(3-18-23)19-11(26)10-1-2-22(20-10)7-24-6-17-12(21-24)25(27)28/h1-4,6H,5,7-8H2,(H,19,26)
InChIKeySDYWMNVEWHAKFA-UHFFFAOYSA-N
XLogP0.87
TPSA147.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide (CID 19271610) is 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide is O=C(Nc1cnn(COCC(F)(F)F)c1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.
What is the InChIKey of 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
The InChIKey is SDYWMNVEWHAKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N9O4/c14-13(15,16)5-29-8-23-4-9(3-18-23)19-11(26)10-1-2-22(20-10)7-24-6-17-12(21-24)25(27)28/h1-4,6H,5,7-8H2,(H,19,26).
What are the key properties of 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 415.29 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).