5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid

C18H11N3O5 — CID 169355913

IUPAC5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid
SMILESO=C=Nc1ccc(-n2nc(C(=O)O)cc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H11N3O5/c22-9-19-12-2-4-13(5-3-12)21-15(8-14(20-21)18(23)24)11-1-6-16-17(7-11)26-10-25-16/h1-8H,10H2,(H,23,24)
InChIKeySCNJQFBQPSVROG-UHFFFAOYSA-N
MW349.30 g/mol
LogP2.93
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid

5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid (PubChem CID 169355913) has the molecular formula C18H11N3O5 and a molecular weight of 349.30 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid
PubChem CID169355913
Molecular FormulaC18H11N3O5
Molecular Weight349.30 g/mol
Exact Mass349.07
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid
SMILESO=C=Nc1ccc(-n2nc(C(=O)O)cc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H11N3O5/c22-9-19-12-2-4-13(5-3-12)21-15(8-14(20-21)18(23)24)11-1-6-16-17(7-11)26-10-25-16/h1-8H,10H2,(H,23,24)
InChIKeySCNJQFBQPSVROG-UHFFFAOYSA-N
XLogP2.93
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis(4-chlorophenyl)pyrazole-3-carboxylic acid
CID 1477238
1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid
CID 56926008
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzamide
CID 45273800
5-(1,3-benzodioxol-5-yl)-3-bromo-1-(4-fluorophenyl)pyrazole
CID 54763252
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
CID 141141743
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide
CID 176910261
3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 11743963
ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 139617799
5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735618
5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole
CID 83918372

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid (CID 169355913) is 5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid is O=C=Nc1ccc(-n2nc(C(=O)O)cc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid?
The InChIKey is SCNJQFBQPSVROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O5/c22-9-19-12-2-4-13(5-3-12)21-15(8-14(20-21)18(23)24)11-1-6-16-17(7-11)26-10-25-16/h1-8H,10H2,(H,23,24).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid?
5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid has a molecular weight of 349.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-(4-isocyanatophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 169355913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).