1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid

C11H6FN3O3 — CID 169355086

IUPAC1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid
SMILESO=C=Nc1ccc(-n2ccc(C(=O)O)n2)c(F)c1
InChIInChI=1S/C11H6FN3O3/c12-8-5-7(13-6-16)1-2-10(8)15-4-3-9(14-15)11(17)18/h1-5H,(H,17,18)
InChIKeyOACJUKOFKMIUOS-UHFFFAOYSA-N
MW247.19 g/mol
LogP1.68
Rot. Bonds3

About 1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid

1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid (PubChem CID 169355086) has the molecular formula C11H6FN3O3 and a molecular weight of 247.19 g/mol. Its IUPAC name is 1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid
PubChem CID169355086
Molecular FormulaC11H6FN3O3
Molecular Weight247.19 g/mol
Exact Mass247.04
IUPAC Name1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid
SMILESO=C=Nc1ccc(-n2ccc(C(=O)O)n2)c(F)c1
InChIInChI=1S/C11H6FN3O3/c12-8-5-7(13-6-16)1-2-10(8)15-4-3-9(14-15)11(17)18/h1-5H,(H,17,18)
InChIKeyOACJUKOFKMIUOS-UHFFFAOYSA-N
XLogP1.68
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 169363797
1-(2,5-difluorophenyl)pyrazole-3-carboxylic acid
CID 43363474
1-[2-fluoro-4-(furan-2-yl)phenyl]pyrazole-3-carboxylic acid
CID 168527856
1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28974076
1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 62812162
1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
CID 43363604
1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 168639938
1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 55181812
(4-cyclopropylpiperazin-1-yl)-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone
CID 99822727
1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid
CID 115509879
1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 168581494
1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid
CID 107931930

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid (CID 169355086) is 1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid is O=C=Nc1ccc(-n2ccc(C(=O)O)n2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid?
The InChIKey is OACJUKOFKMIUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3O3/c12-8-5-7(13-6-16)1-2-10(8)15-4-3-9(14-15)11(17)18/h1-5H,(H,17,18).
What are the key properties of 1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid?
1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid has a molecular weight of 247.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 169355086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).