N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H13F3N4O5 — CID 90990722

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2[N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C19H13F3N4O5/c20-19(21,22)17-12(9-24-25(17)13-3-1-2-4-14(13)26(28)29)18(27)23-8-11-5-6-15-16(7-11)31-10-30-15/h1-7,9H,8,10H2,(H,23,27)
InChIKeyQJEMGUQBRSUZBS-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.46
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 90990722) has the molecular formula C19H13F3N4O5 and a molecular weight of 434.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID90990722
Molecular FormulaC19H13F3N4O5
Molecular Weight434.33 g/mol
Exact Mass434.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2[N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C19H13F3N4O5/c20-19(21,22)17-12(9-24-25(17)13-3-1-2-4-14(13)26(28)29)18(27)23-8-11-5-6-15-16(7-11)31-10-30-15/h1-7,9H,8,10H2,(H,23,27)
InChIKeyQJEMGUQBRSUZBS-UHFFFAOYSA-N
XLogP3.46
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 90990722) is N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2[N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QJEMGUQBRSUZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O5/c20-19(21,22)17-12(9-24-25(17)13-3-1-2-4-14(13)26(28)29)18(27)23-8-11-5-6-15-16(7-11)31-10-30-15/h1-7,9H,8,10H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 434.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90990722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).