5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile

C21H29N3O — CID 130223800

IUPAC5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile
SMILESCc1cc(OCC(C)C)nn1C(C)Cc1ccc(C(C)C)c(C#N)c1
InChIInChI=1S/C21H29N3O/c1-14(2)13-25-21-10-17(6)24(23-21)16(5)9-18-7-8-20(15(3)4)19(11-18)12-22/h7-8,10-11,14-16H,9,13H2,1-6H3
InChIKeyNQPFAWINGDJZQW-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.03
Rot. Bonds7

About 5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile

5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile (PubChem CID 130223800) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile
PubChem CID130223800
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile
SMILESCc1cc(OCC(C)C)nn1C(C)Cc1ccc(C(C)C)c(C#N)c1
InChIInChI=1S/C21H29N3O/c1-14(2)13-25-21-10-17(6)24(23-21)16(5)9-18-7-8-20(15(3)4)19(11-18)12-22/h7-8,10-11,14-16H,9,13H2,1-6H3
InChIKeyNQPFAWINGDJZQW-UHFFFAOYSA-N
XLogP5.03
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile?
The IUPAC name of 5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile (CID 130223800) is 5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile?
The canonical SMILES for 5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile is Cc1cc(OCC(C)C)nn1C(C)Cc1ccc(C(C)C)c(C#N)c1.
What is the InChIKey of 5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile?
The InChIKey is NQPFAWINGDJZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-14(2)13-25-21-10-17(6)24(23-21)16(5)9-18-7-8-20(15(3)4)19(11-18)12-22/h7-8,10-11,14-16H,9,13H2,1-6H3.
What are the key properties of 5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile?
5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile has a molecular weight of 339.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 130223800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).