4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile

C14H16N4 — CID 63049531

IUPAC4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile
SMILESCC(C)CNc1cc(-c2ccc(C#N)cc2)[nH]n1
InChIInChI=1S/C14H16N4/c1-10(2)9-16-14-7-13(17-18-14)12-5-3-11(8-15)4-6-12/h3-7,10H,9H2,1-2H3,(H2,16,17,18)
InChIKeyDZLDWAWOHGDFBX-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.02
Rot. Bonds4

About 4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile

4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile (PubChem CID 63049531) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile
PubChem CID63049531
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile
SMILESCC(C)CNc1cc(-c2ccc(C#N)cc2)[nH]n1
InChIInChI=1S/C14H16N4/c1-10(2)9-16-14-7-13(17-18-14)12-5-3-11(8-15)4-6-12/h3-7,10H,9H2,1-2H3,(H2,16,17,18)
InChIKeyDZLDWAWOHGDFBX-UHFFFAOYSA-N
XLogP3.02
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile (CID 63049531) is 4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile is CC(C)CNc1cc(-c2ccc(C#N)cc2)[nH]n1.
What is the InChIKey of 4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile?
The InChIKey is DZLDWAWOHGDFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-10(2)9-16-14-7-13(17-18-14)12-5-3-11(8-15)4-6-12/h3-7,10H,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile?
4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpropylamino)-1H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 63049531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).