4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile

C20H19N3O2 — CID 21090930

IUPAC4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile
SMILESCOc1ccc(-n2nc(OC(C)C)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H19N3O2/c1-14(2)25-20-12-19(16-6-4-15(13-21)5-7-16)23(22-20)17-8-10-18(24-3)11-9-17/h4-12,14H,1-3H3
InChIKeyQMJJSGXAGKWMAI-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.21
Rot. Bonds5

About 4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile

4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile (PubChem CID 21090930) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile
PubChem CID21090930
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile
SMILESCOc1ccc(-n2nc(OC(C)C)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H19N3O2/c1-14(2)25-20-12-19(16-6-4-15(13-21)5-7-16)23(22-20)17-8-10-18(24-3)11-9-17/h4-12,14H,1-3H3
InChIKeyQMJJSGXAGKWMAI-UHFFFAOYSA-N
XLogP4.21
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile (CID 21090930) is 4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile is COc1ccc(-n2nc(OC(C)C)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile?
The InChIKey is QMJJSGXAGKWMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-14(2)25-20-12-19(16-6-4-15(13-21)5-7-16)23(22-20)17-8-10-18(24-3)11-9-17/h4-12,14H,1-3H3.
What are the key properties of 4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile?
4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile has a molecular weight of 333.39 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile is sourced from PubChem (CID 21090930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).