4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate

C7H7N3OS — CID 131999966

IUPAC4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate
SMILESCc1[nH]nc(C(=O)N=C=S)c1C
InChIInChI=1S/C7H7N3OS/c1-4-5(2)9-10-6(4)7(11)8-3-12/h1-2H3,(H,9,10)
InChIKeyKBURBABFMZGMNN-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.27
Rot. Bonds1

About 4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate

4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate (PubChem CID 131999966) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate.

Molecular Properties

Compound Name4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate
PubChem CID131999966
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate
SMILESCc1[nH]nc(C(=O)N=C=S)c1C
InChIInChI=1S/C7H7N3OS/c1-4-5(2)9-10-6(4)7(11)8-3-12/h1-2H3,(H,9,10)
InChIKeyKBURBABFMZGMNN-UHFFFAOYSA-N
XLogP1.27
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate?
The IUPAC name of 4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate (CID 131999966) is 4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate.
What is the SMILES notation for 4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate?
The canonical SMILES for 4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate is Cc1[nH]nc(C(=O)N=C=S)c1C.
What is the InChIKey of 4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate?
The InChIKey is KBURBABFMZGMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-4-5(2)9-10-6(4)7(11)8-3-12/h1-2H3,(H,9,10).
What are the key properties of 4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate?
4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate has a molecular weight of 181.22 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate is sourced from PubChem (CID 131999966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).