3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile

C16H10FN5O2 — CID 164719010

IUPAC3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
SMILESCn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C=O)cc1C#N
InChIInChI=1S/C16H10FN5O2/c1-21-12(8-18)7-13(20-21)16(24)15-4-5-19-22(15)14-3-2-11(17)6-10(14)9-23/h2-7,9H,1H3
InChIKeyHISWMYIJCWQUBN-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.66
Rot. Bonds4

About 3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile

3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 164719010) has the molecular formula C16H10FN5O2 and a molecular weight of 323.29 g/mol. Its IUPAC name is 3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
PubChem CID164719010
Molecular FormulaC16H10FN5O2
Molecular Weight323.29 g/mol
Exact Mass323.08
IUPAC Name3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
SMILESCn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C=O)cc1C#N
InChIInChI=1S/C16H10FN5O2/c1-21-12(8-18)7-13(20-21)16(24)15-4-5-19-22(15)14-3-2-11(17)6-10(14)9-23/h2-7,9H,1H3
InChIKeyHISWMYIJCWQUBN-UHFFFAOYSA-N
XLogP1.66
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile (CID 164719010) is 3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile is Cn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C=O)cc1C#N.
What is the InChIKey of 3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is HISWMYIJCWQUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN5O2/c1-21-12(8-18)7-13(20-21)16(24)15-4-5-19-22(15)14-3-2-11(17)6-10(14)9-23/h2-7,9H,1H3.
What are the key properties of 3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 323.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 164719010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).