3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole

C11H7F2N5O2 — CID 155574988

IUPAC3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole
SMILESO=[N+]([O-])c1ccc2[nH]nc(-c3cnn(C(F)F)c3)c2c1
InChIInChI=1S/C11H7F2N5O2/c12-11(13)17-5-6(4-14-17)10-8-3-7(18(19)20)1-2-9(8)15-16-10/h1-5,11H,(H,15,16)
InChIKeyQISGMRUWNHPLBE-UHFFFAOYSA-N
MW279.21 g/mol
LogP2.73
Rot. Bonds3

About 3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole

3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole (PubChem CID 155574988) has the molecular formula C11H7F2N5O2 and a molecular weight of 279.21 g/mol. Its IUPAC name is 3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole.

Molecular Properties

Compound Name3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole
PubChem CID155574988
Molecular FormulaC11H7F2N5O2
Molecular Weight279.21 g/mol
Exact Mass279.06
IUPAC Name3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole
SMILESO=[N+]([O-])c1ccc2[nH]nc(-c3cnn(C(F)F)c3)c2c1
InChIInChI=1S/C11H7F2N5O2/c12-11(13)17-5-6(4-14-17)10-8-3-7(18(19)20)1-2-9(8)15-16-10/h1-5,11H,(H,15,16)
InChIKeyQISGMRUWNHPLBE-UHFFFAOYSA-N
XLogP2.73
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole?
The IUPAC name of 3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole (CID 155574988) is 3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole.
What is the SMILES notation for 3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole?
The canonical SMILES for 3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole is O=[N+]([O-])c1ccc2[nH]nc(-c3cnn(C(F)F)c3)c2c1.
What is the InChIKey of 3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole?
The InChIKey is QISGMRUWNHPLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N5O2/c12-11(13)17-5-6(4-14-17)10-8-3-7(18(19)20)1-2-9(8)15-16-10/h1-5,11H,(H,15,16).
What are the key properties of 3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole?
3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole has a molecular weight of 279.21 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole is sourced from PubChem (CID 155574988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).