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

C16H19FN4O — CID 100763514

IUPAC5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile
SMILESCCCCCn1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C16H19FN4O/c1-2-3-4-9-21-15(19)14(10-18)16(20-21)22-11-12-5-7-13(17)8-6-12/h5-8H,2-4,9,11,19H2,1H3
InChIKeySVLRAELNOZSZMO-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.25
Rot. Bonds7

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

5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile (PubChem CID 100763514) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile
PubChem CID100763514
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile
SMILESCCCCCn1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C16H19FN4O/c1-2-3-4-9-21-15(19)14(10-18)16(20-21)22-11-12-5-7-13(17)8-6-12/h5-8H,2-4,9,11,19H2,1H3
InChIKeySVLRAELNOZSZMO-UHFFFAOYSA-N
XLogP3.25
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile (CID 100763514) is 5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile is CCCCCn1nc(OCc2ccc(F)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile?
The InChIKey is SVLRAELNOZSZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-2-3-4-9-21-15(19)14(10-18)16(20-21)22-11-12-5-7-13(17)8-6-12/h5-8H,2-4,9,11,19H2,1H3.
What are the key properties of 5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile?
5-amino-3-[(4-fluorophenyl)methoxy]-1-pentylpyrazole-4-carbonitrile has a molecular weight of 302.35 g/mol, XLogP of 3.25, 7 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-pentylpyrazole-4-carbonitrile is sourced from PubChem (CID 100763514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).