N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C17H12F3N5O4 — CID 19530984

IUPACN-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H12F3N5O4/c18-17(19,20)15-3-5-24(23-15)10-16(26)22-11-6-12(25(27)28)8-14(7-11)29-13-2-1-4-21-9-13/h1-9H,10H2,(H,22,26)
InChIKeyIFPILNGKIVYRNN-UHFFFAOYSA-N
MW407.31 g/mol
LogP3.64
Rot. Bonds6

About N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19530984) has the molecular formula C17H12F3N5O4 and a molecular weight of 407.31 g/mol. Its IUPAC name is N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19530984
Molecular FormulaC17H12F3N5O4
Molecular Weight407.31 g/mol
Exact Mass407.08
IUPAC NameN-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H12F3N5O4/c18-17(19,20)15-3-5-24(23-15)10-16(26)22-11-6-12(25(27)28)8-14(7-11)29-13-2-1-4-21-9-13/h1-9H,10H2,(H,22,26)
InChIKeyIFPILNGKIVYRNN-UHFFFAOYSA-N
XLogP3.64
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.64
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-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19530984) is N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is IFPILNGKIVYRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O4/c18-17(19,20)15-3-5-24(23-15)10-16(26)22-11-6-12(25(27)28)8-14(7-11)29-13-2-1-4-21-9-13/h1-9H,10H2,(H,22,26).
What are the key properties of N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 407.31 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19530984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).