5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile

C12H11FN4O — CID 100761856

IUPAC5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile
SMILESCn1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C12H11FN4O/c1-17-11(15)10(6-14)12(16-17)18-7-8-2-4-9(13)5-3-8/h2-5H,7,15H2,1H3
InChIKeyDTGXTYZIPXHANM-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.59
Rot. Bonds3

About 5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile

5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile (PubChem CID 100761856) has the molecular formula C12H11FN4O and a molecular weight of 246.25 g/mol. Its IUPAC name is 5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile
PubChem CID100761856
Molecular FormulaC12H11FN4O
Molecular Weight246.25 g/mol
Exact Mass246.09
IUPAC Name5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile
SMILESCn1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C12H11FN4O/c1-17-11(15)10(6-14)12(16-17)18-7-8-2-4-9(13)5-3-8/h2-5H,7,15H2,1H3
InChIKeyDTGXTYZIPXHANM-UHFFFAOYSA-N
XLogP1.59
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile (CID 100761856) is 5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile is Cn1nc(OCc2ccc(F)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile?
The InChIKey is DTGXTYZIPXHANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O/c1-17-11(15)10(6-14)12(16-17)18-7-8-2-4-9(13)5-3-8/h2-5H,7,15H2,1H3.
What are the key properties of 5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile?
5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile has a molecular weight of 246.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-fluorophenyl)methoxy]-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 100761856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).