(4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone

C12H8F2N4O3 — CID 99834833

IUPAC(4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone
SMILESO=C(c1[nH]ncc1[N+](=O)[O-])N1CCc2c(F)cc(F)cc21
InChIInChI=1S/C12H8F2N4O3/c13-6-3-8(14)7-1-2-17(9(7)4-6)12(19)11-10(18(20)21)5-15-16-11/h3-5H,1-2H2,(H,15,16)
InChIKeyDPJXVHHFUFZBCF-UHFFFAOYSA-N
MW294.22 g/mol
LogP1.80
Rot. Bonds2

About (4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone

(4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone (PubChem CID 99834833) has the molecular formula C12H8F2N4O3 and a molecular weight of 294.22 g/mol. Its IUPAC name is (4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone
PubChem CID99834833
Molecular FormulaC12H8F2N4O3
Molecular Weight294.22 g/mol
Exact Mass294.06
IUPAC Name(4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone
SMILESO=C(c1[nH]ncc1[N+](=O)[O-])N1CCc2c(F)cc(F)cc21
InChIInChI=1S/C12H8F2N4O3/c13-6-3-8(14)7-1-2-17(9(7)4-6)12(19)11-10(18(20)21)5-15-16-11/h3-5H,1-2H2,(H,15,16)
InChIKeyDPJXVHHFUFZBCF-UHFFFAOYSA-N
XLogP1.80
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
The IUPAC name of (4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone (CID 99834833) is (4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for (4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
The canonical SMILES for (4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone is O=C(c1[nH]ncc1[N+](=O)[O-])N1CCc2c(F)cc(F)cc21.
What is the InChIKey of (4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
The InChIKey is DPJXVHHFUFZBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4O3/c13-6-3-8(14)7-1-2-17(9(7)4-6)12(19)11-10(18(20)21)5-15-16-11/h3-5H,1-2H2,(H,15,16).
What are the key properties of (4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
(4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone has a molecular weight of 294.22 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 99834833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).