4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole

C33H50N2O — CID 71400615

IUPAC4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole
SMILESCCCCCCCCCCCCCCCCOC1=C(c2ccccc2)N(C)N(C)C1c1ccccc1
InChIInChI=1S/C33H50N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-36-33-31(29-24-19-17-20-25-29)34(2)35(3)32(33)30-26-21-18-22-27-30/h17-22,24-27,31H,4-16,23,28H2,1-3H3
InChIKeyKHRIOAFOXPCNGW-UHFFFAOYSA-N
MW490.78 g/mol
LogP9.39
Rot. Bonds18

About 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole

4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole (PubChem CID 71400615) has the molecular formula C33H50N2O and a molecular weight of 490.78 g/mol. Its IUPAC name is 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole.

Molecular Properties

Compound Name4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole
PubChem CID71400615
Molecular FormulaC33H50N2O
Molecular Weight490.78 g/mol
Exact Mass490.39
IUPAC Name4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole
SMILESCCCCCCCCCCCCCCCCOC1=C(c2ccccc2)N(C)N(C)C1c1ccccc1
InChIInChI=1S/C33H50N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-36-33-31(29-24-19-17-20-25-29)34(2)35(3)32(33)30-26-21-18-22-27-30/h17-22,24-27,31H,4-16,23,28H2,1-3H3
InChIKeyKHRIOAFOXPCNGW-UHFFFAOYSA-N
XLogP9.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-octadecoxy-2-phenylbenzene
CID 70983974
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1,1'-biphenyl;hexadecane
CID 173308514
pentoxybenzene;undecane
CID 174778179
4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 12922323
1-pentoxy-4-phenylbenzene
CID 7021155
hexatriacontoxymethoxybenzene
CID 21131247
4-octadecoxybutylbenzene
CID 70977182
nonoxymethoxybenzene
CID 151123684
3-decoxypropylbenzene
CID 150065328
5-pentoxypentylbenzene
CID 19046566
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868

Frequently Asked Questions

What is the IUPAC name of 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole?
The IUPAC name of 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole (CID 71400615) is 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole.
What is the SMILES notation for 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole?
The canonical SMILES for 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole is CCCCCCCCCCCCCCCCOC1=C(c2ccccc2)N(C)N(C)C1c1ccccc1.
What is the InChIKey of 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole?
The InChIKey is KHRIOAFOXPCNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-36-33-31(29-24-19-17-20-25-29)34(2)35(3)32(33)30-26-21-18-22-27-30/h17-22,24-27,31H,4-16,23,28H2,1-3H3.
What are the key properties of 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole?
4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole has a molecular weight of 490.78 g/mol, XLogP of 9.39, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-3H-pyrazole is sourced from PubChem (CID 71400615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).