4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid

C12H9N3O2 — CID 167321965

IUPAC4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid
SMILES[C-]#[N+]Cn1cc(-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C12H9N3O2/c1-13-8-15-7-11(6-14-15)9-2-4-10(5-3-9)12(16)17/h2-7H,8H2,(H,16,17)
InChIKeyMZBGCAZZCMNMPU-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.13
Rot. Bonds3

About 4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid

4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid (PubChem CID 167321965) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid
PubChem CID167321965
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid
SMILES[C-]#[N+]Cn1cc(-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C12H9N3O2/c1-13-8-15-7-11(6-14-15)9-2-4-10(5-3-9)12(16)17/h2-7H,8H2,(H,16,17)
InChIKeyMZBGCAZZCMNMPU-UHFFFAOYSA-N
XLogP2.13
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid (CID 167321965) is 4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid is [C-]#[N+]Cn1cc(-c2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid?
The InChIKey is MZBGCAZZCMNMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-13-8-15-7-11(6-14-15)9-2-4-10(5-3-9)12(16)17/h2-7H,8H2,(H,16,17).
What are the key properties of 4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid?
4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid has a molecular weight of 227.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167321965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).