4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole

C20H22N2O — CID 71400546

IUPAC4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole
SMILESCCC(C)Oc1c(-c2ccccc2)nn(C)c1-c1ccccc1
InChIInChI=1S/C20H22N2O/c1-4-15(2)23-20-18(16-11-7-5-8-12-16)21-22(3)19(20)17-13-9-6-10-14-17/h5-15H,4H2,1-3H3
InChIKeyBAMGZBZYCNEPFP-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.93
Rot. Bonds5

About 4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole

4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole (PubChem CID 71400546) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole.

Molecular Properties

Compound Name4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole
PubChem CID71400546
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole
SMILESCCC(C)Oc1c(-c2ccccc2)nn(C)c1-c1ccccc1
InChIInChI=1S/C20H22N2O/c1-4-15(2)23-20-18(16-11-7-5-8-12-16)21-22(3)19(20)17-13-9-6-10-14-17/h5-15H,4H2,1-3H3
InChIKeyBAMGZBZYCNEPFP-UHFFFAOYSA-N
XLogP4.93
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole?
The IUPAC name of 4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole (CID 71400546) is 4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole.
What is the SMILES notation for 4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole?
The canonical SMILES for 4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole is CCC(C)Oc1c(-c2ccccc2)nn(C)c1-c1ccccc1.
What is the InChIKey of 4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole?
The InChIKey is BAMGZBZYCNEPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-4-15(2)23-20-18(16-11-7-5-8-12-16)21-22(3)19(20)17-13-9-6-10-14-17/h5-15H,4H2,1-3H3.
What are the key properties of 4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole?
4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole has a molecular weight of 306.41 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-1-methyl-3,5-diphenylpyrazole is sourced from PubChem (CID 71400546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).