3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole

C11H9N3O — CID 169353469

IUPAC3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole
SMILESCc1cc(-c2ccccc2N=C=O)n[nH]1
InChIInChI=1S/C11H9N3O/c1-8-6-11(14-13-8)9-4-2-3-5-10(9)12-7-15/h2-6H,1H3,(H,13,14)
InChIKeySLDBVDCQTGMULR-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.35
Rot. Bonds2

About 3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole

3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole (PubChem CID 169353469) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole
PubChem CID169353469
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole
SMILESCc1cc(-c2ccccc2N=C=O)n[nH]1
InChIInChI=1S/C11H9N3O/c1-8-6-11(14-13-8)9-4-2-3-5-10(9)12-7-15/h2-6H,1H3,(H,13,14)
InChIKeySLDBVDCQTGMULR-UHFFFAOYSA-N
XLogP2.35
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole (CID 169353469) is 3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole is Cc1cc(-c2ccccc2N=C=O)n[nH]1.
What is the InChIKey of 3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole?
The InChIKey is SLDBVDCQTGMULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c1-8-6-11(14-13-8)9-4-2-3-5-10(9)12-7-15/h2-6H,1H3,(H,13,14).
What are the key properties of 3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole?
3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole has a molecular weight of 199.21 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 169353469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).