N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

C23H16F3N5O5 — CID 19265637

IUPACN-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H16F3N5O5/c24-23(25,26)15-3-1-4-18(9-15)35-14-30-8-6-21(29-30)22(32)28-16-10-17(31(33)34)12-20(11-16)36-19-5-2-7-27-13-19/h1-13H,14H2,(H,28,32)
InChIKeyUDWUHGXYGZCQHS-UHFFFAOYSA-N
MW499.41 g/mol
LogP5.29
Rot. Bonds8

About N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (PubChem CID 19265637) has the molecular formula C23H16F3N5O5 and a molecular weight of 499.41 g/mol. Its IUPAC name is N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
PubChem CID19265637
Molecular FormulaC23H16F3N5O5
Molecular Weight499.41 g/mol
Exact Mass499.11
IUPAC NameN-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H16F3N5O5/c24-23(25,26)15-3-1-4-18(9-15)35-14-30-8-6-21(29-30)22(32)28-16-10-17(31(33)34)12-20(11-16)36-19-5-2-7-27-13-19/h1-13H,14H2,(H,28,32)
InChIKeyUDWUHGXYGZCQHS-UHFFFAOYSA-N
XLogP5.29
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (CID 19265637) is N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1ccn(COc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The InChIKey is UDWUHGXYGZCQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O5/c24-23(25,26)15-3-1-4-18(9-15)35-14-30-8-6-21(29-30)22(32)28-16-10-17(31(33)34)12-20(11-16)36-19-5-2-7-27-13-19/h1-13H,14H2,(H,28,32).
What are the key properties of N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide has a molecular weight of 499.41 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-5-pyridin-3-yloxyphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).