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

C12H11FN4 — CID 114253283

IUPAC4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
SMILESCc1cc(N)nn1Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H11FN4/c1-8-4-12(15)16-17(8)7-10-3-2-9(6-14)5-11(10)13/h2-5H,7H2,1H3,(H2,15,16)
InChIKeyOUTGAFLRWYXQHZ-UHFFFAOYSA-N
MW230.25 g/mol
LogP1.83
Rot. Bonds2

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

4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 114253283) has the molecular formula C12H11FN4 and a molecular weight of 230.25 g/mol. Its IUPAC name is 4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID114253283
Molecular FormulaC12H11FN4
Molecular Weight230.25 g/mol
Exact Mass230.10
IUPAC Name4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
SMILESCc1cc(N)nn1Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H11FN4/c1-8-4-12(15)16-17(8)7-10-3-2-9(6-14)5-11(10)13/h2-5H,7H2,1H3,(H2,15,16)
InChIKeyOUTGAFLRWYXQHZ-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

2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile
CID 114253268
4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 82693497
1-[(2-bromo-5-fluorophenyl)methyl]-5-methylpyrazol-3-amine
CID 51000352
4-(3-amino-5-methylpyrazol-1-yl)benzonitrile
CID 46705137
5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-amine
CID 7017840
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
CID 103577192
3-fluoro-4-[(2-methylindol-1-yl)methyl]benzonitrile
CID 63811278
3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 114553603
4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile
CID 43446457
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
CID 102665194
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 51295478

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile (CID 114253283) is 4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile is Cc1cc(N)nn1Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is OUTGAFLRWYXQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4/c1-8-4-12(15)16-17(8)7-10-3-2-9(6-14)5-11(10)13/h2-5H,7H2,1H3,(H2,15,16).
What are the key properties of 4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-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 4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 114253283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).