1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile

C16H12FN5O — CID 164719533

IUPAC1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile
SMILESCn1ncc(Cn2cnc(C#N)c2)c1-c1ccc(F)cc1C=O
InChIInChI=1S/C16H12FN5O/c1-21-16(15-3-2-13(17)4-11(15)9-23)12(6-20-21)7-22-8-14(5-18)19-10-22/h2-4,6,8-10H,7H2,1H3
InChIKeyLLBRUPHAEFWRLV-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.16
Rot. Bonds4

About 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile

1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile (PubChem CID 164719533) has the molecular formula C16H12FN5O and a molecular weight of 309.30 g/mol. Its IUPAC name is 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile
PubChem CID164719533
Molecular FormulaC16H12FN5O
Molecular Weight309.30 g/mol
Exact Mass309.10
IUPAC Name1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile
SMILESCn1ncc(Cn2cnc(C#N)c2)c1-c1ccc(F)cc1C=O
InChIInChI=1S/C16H12FN5O/c1-21-16(15-3-2-13(17)4-11(15)9-23)12(6-20-21)7-22-8-14(5-18)19-10-22/h2-4,6,8-10H,7H2,1H3
InChIKeyLLBRUPHAEFWRLV-UHFFFAOYSA-N
XLogP2.16
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile (CID 164719533) is 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile is Cn1ncc(Cn2cnc(C#N)c2)c1-c1ccc(F)cc1C=O.
What is the InChIKey of 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
The InChIKey is LLBRUPHAEFWRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O/c1-21-16(15-3-2-13(17)4-11(15)9-23)12(6-20-21)7-22-8-14(5-18)19-10-22/h2-4,6,8-10H,7H2,1H3.
What are the key properties of 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile has a molecular weight of 309.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 164719533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).