1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole

C13H11N3O — CID 117323178

IUPAC1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole
SMILESO=C=NC1(c2ccccc2-n2cccn2)CC1
InChIInChI=1S/C13H11N3O/c17-10-14-13(6-7-13)11-4-1-2-5-12(11)16-9-3-8-15-16/h1-5,8-9H,6-7H2
InChIKeyRMCAAQGUHUZGIN-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.20
Rot. Bonds3

About 1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole

1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole (PubChem CID 117323178) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole.

Molecular Properties

Compound Name1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole
PubChem CID117323178
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole
SMILESO=C=NC1(c2ccccc2-n2cccn2)CC1
InChIInChI=1S/C13H11N3O/c17-10-14-13(6-7-13)11-4-1-2-5-12(11)16-9-3-8-15-16/h1-5,8-9H,6-7H2
InChIKeyRMCAAQGUHUZGIN-UHFFFAOYSA-N
XLogP2.20
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole?
The IUPAC name of 1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole (CID 117323178) is 1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole.
What is the SMILES notation for 1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole?
The canonical SMILES for 1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole is O=C=NC1(c2ccccc2-n2cccn2)CC1.
What is the InChIKey of 1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole?
The InChIKey is RMCAAQGUHUZGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c17-10-14-13(6-7-13)11-4-1-2-5-12(11)16-9-3-8-15-16/h1-5,8-9H,6-7H2.
What are the key properties of 1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole?
1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole has a molecular weight of 225.25 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole is sourced from PubChem (CID 117323178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).