3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile

C17H21N3O — CID 154962493

IUPAC3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile
SMILESCCCc1cn(CCC)nc1-c1cc(C#N)ccc1OC
InChIInChI=1S/C17H21N3O/c1-4-6-14-12-20(9-5-2)19-17(14)15-10-13(11-18)7-8-16(15)21-3/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyPEONOYNXUBUIHM-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.79
Rot. Bonds6

About 3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile

3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile (PubChem CID 154962493) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile
PubChem CID154962493
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile
SMILESCCCc1cn(CCC)nc1-c1cc(C#N)ccc1OC
InChIInChI=1S/C17H21N3O/c1-4-6-14-12-20(9-5-2)19-17(14)15-10-13(11-18)7-8-16(15)21-3/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyPEONOYNXUBUIHM-UHFFFAOYSA-N
XLogP3.79
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile?
The IUPAC name of 3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile (CID 154962493) is 3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile is CCCc1cn(CCC)nc1-c1cc(C#N)ccc1OC.
What is the InChIKey of 3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile?
The InChIKey is PEONOYNXUBUIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-4-6-14-12-20(9-5-2)19-17(14)15-10-13(11-18)7-8-16(15)21-3/h7-8,10,12H,4-6,9H2,1-3H3.
What are the key properties of 3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile?
3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile has a molecular weight of 283.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 154962493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).