4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile

C16H19FN4O — CID 164914842

IUPAC4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile
SMILESCCC(CCN)n1ccc(OCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C16H19FN4O/c1-2-14(5-7-18)21-8-6-16(20-21)22-11-13-4-3-12(10-19)9-15(13)17/h3-4,6,8-9,14H,2,5,7,11,18H2,1H3
InChIKeyKONZKAAMSFIFCD-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.77
Rot. Bonds7

About 4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile

4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 164914842) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile
PubChem CID164914842
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile
SMILESCCC(CCN)n1ccc(OCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C16H19FN4O/c1-2-14(5-7-18)21-8-6-16(20-21)22-11-13-4-3-12(10-19)9-15(13)17/h3-4,6,8-9,14H,2,5,7,11,18H2,1H3
InChIKeyKONZKAAMSFIFCD-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile (CID 164914842) is 4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile is CCC(CCN)n1ccc(OCc2ccc(C#N)cc2F)n1.
What is the InChIKey of 4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is KONZKAAMSFIFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-2-14(5-7-18)21-8-6-16(20-21)22-11-13-4-3-12(10-19)9-15(13)17/h3-4,6,8-9,14H,2,5,7,11,18H2,1H3.
What are the key properties of 4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile?
4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 302.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 164914842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).