5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile

C12H8FN5 — CID 59139554

IUPAC5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile
SMILES[C-]#[N+]c1c(C#N)nn(Cc2ccccc2F)c1N
InChIInChI=1S/C12H8FN5/c1-16-11-10(6-14)17-18(12(11)15)7-8-4-2-3-5-9(8)13/h2-5H,7,15H2
InChIKeyAPENRHVTPGUTBT-UHFFFAOYSA-N
MW241.23 g/mol
LogP2.08
Rot. Bonds2

About 5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile

5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile (PubChem CID 59139554) has the molecular formula C12H8FN5 and a molecular weight of 241.23 g/mol. Its IUPAC name is 5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile
PubChem CID59139554
Molecular FormulaC12H8FN5
Molecular Weight241.23 g/mol
Exact Mass241.08
IUPAC Name5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile
SMILES[C-]#[N+]c1c(C#N)nn(Cc2ccccc2F)c1N
InChIInChI=1S/C12H8FN5/c1-16-11-10(6-14)17-18(12(11)15)7-8-4-2-3-5-9(8)13/h2-5H,7,15H2
InChIKeyAPENRHVTPGUTBT-UHFFFAOYSA-N
XLogP2.08
TPSA71.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764765
5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile
CID 100764700
5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764754
1-[(2-fluorophenyl)methyl]-5-methylpyrazolo[3,4-b]pyridine-3-carbonitrile
CID 135270578
5-amino-3-[(2-fluorophenyl)methyl]-1-(naphthalen-1-ylmethyl)pyrazole-4-carbonitrile
CID 100766531
2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile
CID 68575148
2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine
CID 88594335
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764522
1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
CID 82203955
5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764815
1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 7019295
5-amino-1-ethyl-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100761997

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile (CID 59139554) is 5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile is [C-]#[N+]c1c(C#N)nn(Cc2ccccc2F)c1N.
What is the InChIKey of 5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile?
The InChIKey is APENRHVTPGUTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN5/c1-16-11-10(6-14)17-18(12(11)15)7-8-4-2-3-5-9(8)13/h2-5H,7,15H2.
What are the key properties of 5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile?
5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile has a molecular weight of 241.23 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile is sourced from PubChem (CID 59139554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).