1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one

C14H10FN3O3 — CID 10827124

IUPAC1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one
SMILESO=c1[nH]n(Cc2ccccc2F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H10FN3O3/c15-12-4-2-1-3-9(12)8-17-13-6-5-10(18(20)21)7-11(13)14(19)16-17/h1-7H,8H2,(H,16,19)
InChIKeyPAQBOIPOFRUCKE-UHFFFAOYSA-N
MW287.25 g/mol
LogP2.43
Rot. Bonds3

About 1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one

1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one (PubChem CID 10827124) has the molecular formula C14H10FN3O3 and a molecular weight of 287.25 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one
PubChem CID10827124
Molecular FormulaC14H10FN3O3
Molecular Weight287.25 g/mol
Exact Mass287.07
IUPAC Name1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one
SMILESO=c1[nH]n(Cc2ccccc2F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H10FN3O3/c15-12-4-2-1-3-9(12)8-17-13-6-5-10(18(20)21)7-11(13)14(19)16-17/h1-7H,8H2,(H,16,19)
InChIKeyPAQBOIPOFRUCKE-UHFFFAOYSA-N
XLogP2.43
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 52.43
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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Related Compounds

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one
CID 44583039
1-[(2,4-dichlorophenyl)methyl]-5-nitro-2H-indazol-3-one
CID 10854473
1-[(2-fluorophenyl)methyl]-2H-indazol-3-one
CID 10752656
5-nitro-1-(quinolin-2-ylmethyl)-2H-indazol-3-one
CID 110169545
1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one
CID 10447369
5-nitro-1-phosphanyl-2H-indazol-3-one
CID 23570943
1-hex-5-enyl-5-nitro-2H-indazol-3-one
CID 10038276
1-[(4-bromo-2-fluorophenyl)methyl]-2H-indazol-3-one
CID 15084548
3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine
CID 70686179
2-[(2-fluoro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 70847669
5-nitro-1-thiophen-2-yl-2H-indazol-3-one
CID 141188033
9-benzyl-3,6-dinitrocarbazole
CID 5059102

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one (CID 10827124) is 1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one is O=c1[nH]n(Cc2ccccc2F)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one?
The InChIKey is PAQBOIPOFRUCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3/c15-12-4-2-1-3-9(12)8-17-13-6-5-10(18(20)21)7-11(13)14(19)16-17/h1-7H,8H2,(H,16,19).
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one?
1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one has a molecular weight of 287.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one is sourced from PubChem (CID 10827124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).