1,5-dimethylpyrazole-4-carbonyl isocyanate

C7H7N3O2 — CID 103513040

IUPAC1,5-dimethylpyrazole-4-carbonyl isocyanate
SMILESCc1c(C(=O)N=C=O)cnn1C
InChIInChI=1S/C7H7N3O2/c1-5-6(3-9-10(5)2)7(12)8-4-11/h3H,1-2H3
InChIKeyMAFPSMZBTSGQAM-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.20
Rot. Bonds1

About 1,5-dimethylpyrazole-4-carbonyl isocyanate

1,5-dimethylpyrazole-4-carbonyl isocyanate (PubChem CID 103513040) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 1,5-dimethylpyrazole-4-carbonyl isocyanate.

Molecular Properties

Compound Name1,5-dimethylpyrazole-4-carbonyl isocyanate
PubChem CID103513040
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name1,5-dimethylpyrazole-4-carbonyl isocyanate
SMILESCc1c(C(=O)N=C=O)cnn1C
InChIInChI=1S/C7H7N3O2/c1-5-6(3-9-10(5)2)7(12)8-4-11/h3H,1-2H3
InChIKeyMAFPSMZBTSGQAM-UHFFFAOYSA-N
XLogP0.20
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.20
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 1,5-dimethylpyrazole-4-carbonyl isocyanate?
The IUPAC name of 1,5-dimethylpyrazole-4-carbonyl isocyanate (CID 103513040) is 1,5-dimethylpyrazole-4-carbonyl isocyanate.
What is the SMILES notation for 1,5-dimethylpyrazole-4-carbonyl isocyanate?
The canonical SMILES for 1,5-dimethylpyrazole-4-carbonyl isocyanate is Cc1c(C(=O)N=C=O)cnn1C.
What is the InChIKey of 1,5-dimethylpyrazole-4-carbonyl isocyanate?
The InChIKey is MAFPSMZBTSGQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-5-6(3-9-10(5)2)7(12)8-4-11/h3H,1-2H3.
What are the key properties of 1,5-dimethylpyrazole-4-carbonyl isocyanate?
1,5-dimethylpyrazole-4-carbonyl isocyanate has a molecular weight of 165.15 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylpyrazole-4-carbonyl isocyanate is sourced from PubChem (CID 103513040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).