1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole

C19H18FN5 — CID 22244606

IUPAC1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc(CCN=[N+]=[N-])cc2)c(C)c1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN5/c1-13-19(16-5-7-17(20)8-6-16)14(2)25(23-13)18-9-3-15(4-10-18)11-12-22-24-21/h3-10H,11-12H2,1-2H3
InChIKeyBSYYYELQGHLHJL-UHFFFAOYSA-N
MW335.39 g/mol
LogP5.15
Rot. Bonds5

About 1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole

1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole (PubChem CID 22244606) has the molecular formula C19H18FN5 and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole
PubChem CID22244606
Molecular FormulaC19H18FN5
Molecular Weight335.39 g/mol
Exact Mass335.15
IUPAC Name1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc(CCN=[N+]=[N-])cc2)c(C)c1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN5/c1-13-19(16-5-7-17(20)8-6-16)14(2)25(23-13)18-9-3-15(4-10-18)11-12-22-24-21/h3-10H,11-12H2,1-2H3
InChIKeyBSYYYELQGHLHJL-UHFFFAOYSA-N
XLogP5.15
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.39
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethanol
CID 22244631
1-[4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethanamine
CID 155529535
2-[4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethanamine
CID 22244634
1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole
CID 22244617
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)phenyl]methanamine
CID 61033660
2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
CID 90764865
5-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326239
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-fluorophenyl)acetamide
CID 38199854
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55385283
1-fluoro-4-methylbenzene;1-fluoro-4-[2-(4-methylphenyl)ethyl]benzene
CID 144561335
4-(4-fluorophenyl)-5-methoxy-3-methyl-1-phenylpyrazole
CID 127028497
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-phenyldiazene
CID 155817105

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole (CID 22244606) is 1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole is Cc1nn(-c2ccc(CCN=[N+]=[N-])cc2)c(C)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole?
The InChIKey is BSYYYELQGHLHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5/c1-13-19(16-5-7-17(20)8-6-16)14(2)25(23-13)18-9-3-15(4-10-18)11-12-22-24-21/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole?
1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole has a molecular weight of 335.39 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-azidoethyl)phenyl]-4-(4-fluorophenyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 22244606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).