4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine

C12H15FN4O — CID 63598902

IUPAC4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine
SMILESCOc1cc(NCc2ccnn2C)c(N)cc1F
InChIInChI=1S/C12H15FN4O/c1-17-8(3-4-16-17)7-15-11-6-12(18-2)9(13)5-10(11)14/h3-6,15H,7,14H2,1-2H3
InChIKeyLMJBGGHLNLYYLL-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.76
Rot. Bonds4

About 4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine

4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine (PubChem CID 63598902) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine
PubChem CID63598902
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine
SMILESCOc1cc(NCc2ccnn2C)c(N)cc1F
InChIInChI=1S/C12H15FN4O/c1-17-8(3-4-16-17)7-15-11-6-12(18-2)9(13)5-10(11)14/h3-6,15H,7,14H2,1-2H3
InChIKeyLMJBGGHLNLYYLL-UHFFFAOYSA-N
XLogP1.76
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine (CID 63598902) is 4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine is COc1cc(NCc2ccnn2C)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is LMJBGGHLNLYYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-17-8(3-4-16-17)7-15-11-6-12(18-2)9(13)5-10(11)14/h3-6,15H,7,14H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 250.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 63598902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).