3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole

C33H45N3O2 — CID 57242464

IUPAC3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole
SMILESCCCCCCCCCCCCCCCCC=Cc1ccc(-n2ccc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C33H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-19-23-31(24-20-29)35-28-27-33(34-35)30-21-25-32(26-22-30)36(37)38/h17-28H,2-16H2,1H3
InChIKeyWTCFGIQIRANNFF-UHFFFAOYSA-N
MW515.74 g/mol
LogP10.33
Rot. Bonds19

About 3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole

3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole (PubChem CID 57242464) has the molecular formula C33H45N3O2 and a molecular weight of 515.74 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole
PubChem CID57242464
Molecular FormulaC33H45N3O2
Molecular Weight515.74 g/mol
Exact Mass515.35
IUPAC Name3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole
SMILESCCCCCCCCCCCCCCCCC=Cc1ccc(-n2ccc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C33H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-19-23-31(24-20-29)35-28-27-33(34-35)30-21-25-32(26-22-30)36(37)38/h17-28H,2-16H2,1H3
InChIKeyWTCFGIQIRANNFF-UHFFFAOYSA-N
XLogP10.33
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
CID 11395996
ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole
CID 145381536
4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene
CID 58720490
1-chloro-4-dec-1-enyl-2-nitrobenzene
CID 139645315
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810
trimethyl-[(E)-2-(4-nitrophenyl)ethenyl]silane
CID 13196779
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
1-hex-1-enyl-3-nitrobenzene
CID 54569294
1,3-bis(4-methylphenyl)pyrazole
CID 163429464
2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 19209390
1-(2-methoxyphenyl)-3-(4-nitrophenyl)pyrazole
CID 135064921

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole?
The IUPAC name of 3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole (CID 57242464) is 3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole.
What is the SMILES notation for 3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole?
The canonical SMILES for 3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole is CCCCCCCCCCCCCCCCC=Cc1ccc(-n2ccc(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole?
The InChIKey is WTCFGIQIRANNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-19-23-31(24-20-29)35-28-27-33(34-35)30-21-25-32(26-22-30)36(37)38/h17-28H,2-16H2,1H3.
What are the key properties of 3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole?
3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole has a molecular weight of 515.74 g/mol, XLogP of 10.33, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole is sourced from PubChem (CID 57242464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).