1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole

C33H34N2 — CID 66524633

IUPAC1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole
SMILESCCCCc1c(-c2ccccc2)c(-c2ccccc2)c(CCCC)c2c(-n3cccn3)cccc12
InChIInChI=1S/C33H34N2/c1-3-5-19-27-28-21-13-22-30(35-24-14-23-34-35)33(28)29(20-6-4-2)32(26-17-11-8-12-18-26)31(27)25-15-9-7-10-16-25/h7-18,21-24H,3-6,19-20H2,1-2H3
InChIKeyRYDKROKUNWIXAZ-UHFFFAOYSA-N
MW458.65 g/mol
LogP9.04
Rot. Bonds9

About 1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole

1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole (PubChem CID 66524633) has the molecular formula C33H34N2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole.

Molecular Properties

Compound Name1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole
PubChem CID66524633
Molecular FormulaC33H34N2
Molecular Weight458.65 g/mol
Exact Mass458.27
IUPAC Name1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole
SMILESCCCCc1c(-c2ccccc2)c(-c2ccccc2)c(CCCC)c2c(-n3cccn3)cccc12
InChIInChI=1S/C33H34N2/c1-3-5-19-27-28-21-13-22-30(35-24-14-23-34-35)33(28)29(20-6-4-2)32(26-17-11-8-12-18-26)31(27)25-15-9-7-10-16-25/h7-18,21-24H,3-6,19-20H2,1-2H3
InChIKeyRYDKROKUNWIXAZ-UHFFFAOYSA-N
XLogP9.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole?
The IUPAC name of 1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole (CID 66524633) is 1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole.
What is the SMILES notation for 1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole?
The canonical SMILES for 1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole is CCCCc1c(-c2ccccc2)c(-c2ccccc2)c(CCCC)c2c(-n3cccn3)cccc12.
What is the InChIKey of 1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole?
The InChIKey is RYDKROKUNWIXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2/c1-3-5-19-27-28-21-13-22-30(35-24-14-23-34-35)33(28)29(20-6-4-2)32(26-17-11-8-12-18-26)31(27)25-15-9-7-10-16-25/h7-18,21-24H,3-6,19-20H2,1-2H3.
What are the key properties of 1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole?
1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole has a molecular weight of 458.65 g/mol, XLogP of 9.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole is sourced from PubChem (CID 66524633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).