N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide

C20H15F3N6O3 — CID 4665090

IUPACN-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
SMILESN#CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C20H15F3N6O3/c21-20(22,23)19(30)26-16-5-2-1-4-15(16)25-18-12-17(27-28(18)11-3-10-24)13-6-8-14(9-7-13)29(31)32/h1-2,4-9,12,25H,3,11H2,(H,26,30)
InChIKeyJNZUWRKGDZJFDF-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.62
Rot. Bonds7

About N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide

N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 4665090) has the molecular formula C20H15F3N6O3 and a molecular weight of 444.37 g/mol. Its IUPAC name is N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
PubChem CID4665090
Molecular FormulaC20H15F3N6O3
Molecular Weight444.37 g/mol
Exact Mass444.12
IUPAC NameN-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
SMILESN#CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C20H15F3N6O3/c21-20(22,23)19(30)26-16-5-2-1-4-15(16)25-18-12-17(27-28(18)11-3-10-24)13-6-8-14(9-7-13)29(31)32/h1-2,4-9,12,25H,3,11H2,(H,26,30)
InChIKeyJNZUWRKGDZJFDF-UHFFFAOYSA-N
XLogP4.62
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
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-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide (CID 4665090) is N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide is N#CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is JNZUWRKGDZJFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O3/c21-20(22,23)19(30)26-16-5-2-1-4-15(16)25-18-12-17(27-28(18)11-3-10-24)13-6-8-14(9-7-13)29(31)32/h1-2,4-9,12,25H,3,11H2,(H,26,30).
What are the key properties of N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 444.37 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 4665090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).