3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde

C11H10FN3O — CID 82360197

IUPAC3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1cc(-c2[nH]nc(N)c2C=O)ccc1F
InChIInChI=1S/C11H10FN3O/c1-6-4-7(2-3-9(6)12)10-8(5-16)11(13)15-14-10/h2-5H,1H3,(H3,13,14,15)
InChIKeyXITRCSWYNLMMLT-UHFFFAOYSA-N
MW219.22 g/mol
LogP1.92
Rot. Bonds2

About 3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde

3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 82360197) has the molecular formula C11H10FN3O and a molecular weight of 219.22 g/mol. Its IUPAC name is 3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID82360197
Molecular FormulaC11H10FN3O
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1cc(-c2[nH]nc(N)c2C=O)ccc1F
InChIInChI=1S/C11H10FN3O/c1-6-4-7(2-3-9(6)12)10-8(5-16)11(13)15-14-10/h2-5H,1H3,(H3,13,14,15)
InChIKeyXITRCSWYNLMMLT-UHFFFAOYSA-N
XLogP1.92
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde (CID 82360197) is 3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde is Cc1cc(-c2[nH]nc(N)c2C=O)ccc1F.
What is the InChIKey of 3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is XITRCSWYNLMMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O/c1-6-4-7(2-3-9(6)12)10-8(5-16)11(13)15-14-10/h2-5H,1H3,(H3,13,14,15).
What are the key properties of 3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde?
3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 219.22 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 82360197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).