1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile

C22H21N3O — CID 42606861

IUPAC1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile
SMILESCc1ccc(C2(CCCn3cccn3)OCc3cc(C#N)ccc32)cc1
InChIInChI=1S/C22H21N3O/c1-17-4-7-20(8-5-17)22(10-2-12-25-13-3-11-24-25)21-9-6-18(15-23)14-19(21)16-26-22/h3-9,11,13-14H,2,10,12,16H2,1H3
InChIKeyRPQBHIZKVMIJRO-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.32
Rot. Bonds5

About 1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile

1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 42606861) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID42606861
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile
SMILESCc1ccc(C2(CCCn3cccn3)OCc3cc(C#N)ccc32)cc1
InChIInChI=1S/C22H21N3O/c1-17-4-7-20(8-5-17)22(10-2-12-25-13-3-11-24-25)21-9-6-18(15-23)14-19(21)16-26-22/h3-9,11,13-14H,2,10,12,16H2,1H3
InChIKeyRPQBHIZKVMIJRO-UHFFFAOYSA-N
XLogP4.32
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile (CID 42606861) is 1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile is Cc1ccc(C2(CCCn3cccn3)OCc3cc(C#N)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is RPQBHIZKVMIJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-17-4-7-20(8-5-17)22(10-2-12-25-13-3-11-24-25)21-9-6-18(15-23)14-19(21)16-26-22/h3-9,11,13-14H,2,10,12,16H2,1H3.
What are the key properties of 1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile?
1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-1-(3-pyrazol-1-ylpropyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 42606861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).