1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole

C21H24N2O — CID 21489469

IUPAC1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole
SMILESCCCOc1c(-c2cccc(C)c2)nn(C)c1-c1cccc(C)c1
InChIInChI=1S/C21H24N2O/c1-5-12-24-21-19(17-10-6-8-15(2)13-17)22-23(4)20(21)18-11-7-9-16(3)14-18/h6-11,13-14H,5,12H2,1-4H3
InChIKeySIEJLBYFBJFXFE-UHFFFAOYSA-N
MW320.44 g/mol
LogP5.16
Rot. Bonds5

About 1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole

1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole (PubChem CID 21489469) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole.

Molecular Properties

Compound Name1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole
PubChem CID21489469
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole
SMILESCCCOc1c(-c2cccc(C)c2)nn(C)c1-c1cccc(C)c1
InChIInChI=1S/C21H24N2O/c1-5-12-24-21-19(17-10-6-8-15(2)13-17)22-23(4)20(21)18-11-7-9-16(3)14-18/h6-11,13-14H,5,12H2,1-4H3
InChIKeySIEJLBYFBJFXFE-UHFFFAOYSA-N
XLogP5.16
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole?
The IUPAC name of 1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole (CID 21489469) is 1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole.
What is the SMILES notation for 1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole?
The canonical SMILES for 1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole is CCCOc1c(-c2cccc(C)c2)nn(C)c1-c1cccc(C)c1.
What is the InChIKey of 1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole?
The InChIKey is SIEJLBYFBJFXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-5-12-24-21-19(17-10-6-8-15(2)13-17)22-23(4)20(21)18-11-7-9-16(3)14-18/h6-11,13-14H,5,12H2,1-4H3.
What are the key properties of 1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole?
1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole has a molecular weight of 320.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole is sourced from PubChem (CID 21489469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).