2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile

C12H11FN4 — CID 114253268

IUPAC2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile
SMILESCc1cc(N)nn1Cc1cc(F)ccc1C#N
InChIInChI=1S/C12H11FN4/c1-8-4-12(15)16-17(8)7-10-5-11(13)3-2-9(10)6-14/h2-5H,7H2,1H3,(H2,15,16)
InChIKeyUATBQTFIOKGSNK-UHFFFAOYSA-N
MW230.25 g/mol
LogP1.83
Rot. Bonds2

About 2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile

2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 114253268) has the molecular formula C12H11FN4 and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID114253268
Molecular FormulaC12H11FN4
Molecular Weight230.25 g/mol
Exact Mass230.10
IUPAC Name2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile
SMILESCc1cc(N)nn1Cc1cc(F)ccc1C#N
InChIInChI=1S/C12H11FN4/c1-8-4-12(15)16-17(8)7-10-5-11(13)3-2-9(10)6-14/h2-5H,7H2,1H3,(H2,15,16)
InChIKeyUATBQTFIOKGSNK-UHFFFAOYSA-N
XLogP1.83
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-5-fluorophenyl)methyl]-5-methylpyrazol-3-amine
CID 51000352
4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 103864159
4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 114253283
4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 107906593
5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-amine
CID 7017840
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114014266
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-amine
CID 7017721
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906688
1-[(2-chloro-5-fluorophenyl)methyl]-3,5-dimethylpyrazole
CID 102620265

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile (CID 114253268) is 2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile is Cc1cc(N)nn1Cc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is UATBQTFIOKGSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4/c1-8-4-12(15)16-17(8)7-10-5-11(13)3-2-9(10)6-14/h2-5H,7H2,1H3,(H2,15,16).
What are the key properties of 2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile?
2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 230.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 114253268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).