5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide

C17H8FIN6O — CID 176613738

IUPAC5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N=[N+]=[N-])nn2-c2ccc(I)cc2)cc1F
InChIInChI=1S/C17H8FIN6O/c1-21-14-7-2-10(8-13(14)18)16-9-15(17(26)22-24-20)23-25(16)12-5-3-11(19)4-6-12/h2-9H
InChIKeyDQBDJOYWPWUARU-UHFFFAOYSA-N
MW458.19 g/mol
LogP5.28
Rot. Bonds3

About 5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide

5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide (PubChem CID 176613738) has the molecular formula C17H8FIN6O and a molecular weight of 458.19 g/mol. Its IUPAC name is 5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide.

Molecular Properties

Compound Name5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide
PubChem CID176613738
Molecular FormulaC17H8FIN6O
Molecular Weight458.19 g/mol
Exact Mass457.98
IUPAC Name5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N=[N+]=[N-])nn2-c2ccc(I)cc2)cc1F
InChIInChI=1S/C17H8FIN6O/c1-21-14-7-2-10(8-13(14)18)16-9-15(17(26)22-24-20)23-25(16)12-5-3-11(19)4-6-12/h2-9H
InChIKeyDQBDJOYWPWUARU-UHFFFAOYSA-N
XLogP5.28
TPSA88.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.19
LogP ≤ 55.28
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine
CID 176613772
tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate
CID 176613858
1,5-bis(4-chlorophenyl)pyrazole-3-carboxylic acid
CID 1477238
1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid
CID 58277418
5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole
CID 59925887
[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-piperazin-1-ylmethanone
CID 45276620
N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine
CID 176613843
ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate
CID 162257640
1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxamide
CID 10830058
N-(4-azidophenyl)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 10049148
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
CID 171735135

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide?
The IUPAC name of 5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide (CID 176613738) is 5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide.
What is the SMILES notation for 5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide?
The canonical SMILES for 5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide is [C-]#[N+]c1ccc(-c2cc(C(=O)N=[N+]=[N-])nn2-c2ccc(I)cc2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide?
The InChIKey is DQBDJOYWPWUARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8FIN6O/c1-21-14-7-2-10(8-13(14)18)16-9-15(17(26)22-24-20)23-25(16)12-5-3-11(19)4-6-12/h2-9H.
What are the key properties of 5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide?
5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide has a molecular weight of 458.19 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide is sourced from PubChem (CID 176613738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).