2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile

C15H17FN4 — CID 115656896

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile
SMILESCc1cc(C)n(CCCNc2ccc(F)cc2C#N)n1
InChIInChI=1S/C15H17FN4/c1-11-8-12(2)20(19-11)7-3-6-18-15-5-4-14(16)9-13(15)10-17/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyQNOHPXFONOHHSV-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.01
Rot. Bonds5

About 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile

2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile (PubChem CID 115656896) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile
PubChem CID115656896
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile
SMILESCc1cc(C)n(CCCNc2ccc(F)cc2C#N)n1
InChIInChI=1S/C15H17FN4/c1-11-8-12(2)20(19-11)7-3-6-18-15-5-4-14(16)9-13(15)10-17/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyQNOHPXFONOHHSV-UHFFFAOYSA-N
XLogP3.01
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile (CID 115656896) is 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile is Cc1cc(C)n(CCCNc2ccc(F)cc2C#N)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile?
The InChIKey is QNOHPXFONOHHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c1-11-8-12(2)20(19-11)7-3-6-18-15-5-4-14(16)9-13(15)10-17/h4-5,8-9,18H,3,6-7H2,1-2H3.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile?
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile has a molecular weight of 272.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 115656896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).