1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide

C19H14F3N5O6 — CID 19263202

IUPAC1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H14F3N5O6/c1-2-25-10-16(27(31)32)17(24-25)18(28)23-12-7-13(26(29)30)9-15(8-12)33-14-5-3-4-11(6-14)19(20,21)22/h3-10H,2H2,1H3,(H,23,28)
InChIKeyGIFDWWRPTDIQEM-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.78
Rot. Bonds7

About 1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide

1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide (PubChem CID 19263202) has the molecular formula C19H14F3N5O6 and a molecular weight of 465.34 g/mol. Its IUPAC name is 1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
PubChem CID19263202
Molecular FormulaC19H14F3N5O6
Molecular Weight465.34 g/mol
Exact Mass465.09
IUPAC Name1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H14F3N5O6/c1-2-25-10-16(27(31)32)17(24-25)18(28)23-12-7-13(26(29)30)9-15(8-12)33-14-5-3-4-11(6-14)19(20,21)22/h3-10H,2H2,1H3,(H,23,28)
InChIKeyGIFDWWRPTDIQEM-UHFFFAOYSA-N
XLogP4.78
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.78
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 1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide (CID 19263202) is 1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The InChIKey is GIFDWWRPTDIQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O6/c1-2-25-10-16(27(31)32)17(24-25)18(28)23-12-7-13(26(29)30)9-15(8-12)33-14-5-3-4-11(6-14)19(20,21)22/h3-10H,2H2,1H3,(H,23,28).
What are the key properties of 1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide has a molecular weight of 465.34 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19263202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).