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

C15H17FN4 — CID 82702376

IUPAC3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile
SMILESCCc1nn(Cc2cc(F)cc(C#N)c2)c(CC)c1N
InChIInChI=1S/C15H17FN4/c1-3-13-15(18)14(4-2)20(19-13)9-11-5-10(8-17)6-12(16)7-11/h5-7H,3-4,9,18H2,1-2H3
InChIKeyFYUVRGUHCDBJAW-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.65
Rot. Bonds4

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

3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile (PubChem CID 82702376) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile
PubChem CID82702376
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile
SMILESCCc1nn(Cc2cc(F)cc(C#N)c2)c(CC)c1N
InChIInChI=1S/C15H17FN4/c1-3-13-15(18)14(4-2)20(19-13)9-11-5-10(8-17)6-12(16)7-11/h5-7H,3-4,9,18H2,1-2H3
InChIKeyFYUVRGUHCDBJAW-UHFFFAOYSA-N
XLogP2.65
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile (CID 82702376) is 3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile is CCc1nn(Cc2cc(F)cc(C#N)c2)c(CC)c1N.
What is the InChIKey of 3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile?
The InChIKey is FYUVRGUHCDBJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c1-3-13-15(18)14(4-2)20(19-13)9-11-5-10(8-17)6-12(16)7-11/h5-7H,3-4,9,18H2,1-2H3.
What are the key properties of 3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile?
3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 82702376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).