4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C17H10F3N5O2 — CID 57477741

IUPAC4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3ccnc4[nH]ccc34)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C17H10F3N5O2/c18-17(19,20)14-7-11(25(26)27)1-2-15(14)24-9-10(8-23-24)12-3-5-21-16-13(12)4-6-22-16/h1-9H,(H,21,22)
InChIKeyMSKZMZQLQNEZFK-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.34
Rot. Bonds3

About 4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 57477741) has the molecular formula C17H10F3N5O2 and a molecular weight of 373.29 g/mol. Its IUPAC name is 4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID57477741
Molecular FormulaC17H10F3N5O2
Molecular Weight373.29 g/mol
Exact Mass373.08
IUPAC Name4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3ccnc4[nH]ccc34)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C17H10F3N5O2/c18-17(19,20)14-7-11(25(26)27)1-2-15(14)24-9-10(8-23-24)12-3-5-21-16-13(12)4-6-22-16/h1-9H,(H,21,22)
InChIKeyMSKZMZQLQNEZFK-UHFFFAOYSA-N
XLogP4.34
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 87620483
4-(1-propylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90697312
3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid
CID 66597387
methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate
CID 57477704
4-(3-nitrophenyl)-8-(trifluoromethyl)quinoline
CID 174518716
4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid
CID 66597217
4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
CID 68907279
5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159614550
2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236908
4-[1-(1-phenylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 57480633
6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 70759171
2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde
CID 54909354

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 57477741) is 4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is O=[N+]([O-])c1ccc(-n2cc(-c3ccnc4[nH]ccc34)cn2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MSKZMZQLQNEZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5O2/c18-17(19,20)14-7-11(25(26)27)1-2-15(14)24-9-10(8-23-24)12-3-5-21-16-13(12)4-6-22-16/h1-9H,(H,21,22).
What are the key properties of 4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 373.29 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 57477741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).