4-(isothiocyanatomethyl)-1,3-dimethylpyrazole

C7H9N3S — CID 112670110

IUPAC4-(isothiocyanatomethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1CN=C=S
InChIInChI=1S/C7H9N3S/c1-6-7(3-8-5-11)4-10(2)9-6/h4H,3H2,1-2H3
InChIKeyHBBCOFMZOQPASO-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.33
Rot. Bonds2

About 4-(isothiocyanatomethyl)-1,3-dimethylpyrazole

4-(isothiocyanatomethyl)-1,3-dimethylpyrazole (PubChem CID 112670110) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 4-(isothiocyanatomethyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(isothiocyanatomethyl)-1,3-dimethylpyrazole
PubChem CID112670110
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name4-(isothiocyanatomethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1CN=C=S
InChIInChI=1S/C7H9N3S/c1-6-7(3-8-5-11)4-10(2)9-6/h4H,3H2,1-2H3
InChIKeyHBBCOFMZOQPASO-UHFFFAOYSA-N
XLogP1.33
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride
CID 86812145
(1,3-dimethylpyrazol-4-yl)methylcyanamide
CID 112669054
2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile
CID 112669035
(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-amine
CID 40599781
1-(1,3-dimethylpyrazol-4-yl)propan-2-amine
CID 19585896
4-(azetidin-1-ylmethyl)-1,3-dimethylpyrazole
CID 130652971
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazinan-2-imine
CID 136923730
4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 127002490
1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 131703772
1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylguanidine
CID 112670222
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylphenyl)methanamine
CID 22196210
3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile
CID 86800290

Frequently Asked Questions

What is the IUPAC name of 4-(isothiocyanatomethyl)-1,3-dimethylpyrazole?
The IUPAC name of 4-(isothiocyanatomethyl)-1,3-dimethylpyrazole (CID 112670110) is 4-(isothiocyanatomethyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(isothiocyanatomethyl)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(isothiocyanatomethyl)-1,3-dimethylpyrazole is Cc1nn(C)cc1CN=C=S.
What is the InChIKey of 4-(isothiocyanatomethyl)-1,3-dimethylpyrazole?
The InChIKey is HBBCOFMZOQPASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-6-7(3-8-5-11)4-10(2)9-6/h4H,3H2,1-2H3.
What are the key properties of 4-(isothiocyanatomethyl)-1,3-dimethylpyrazole?
4-(isothiocyanatomethyl)-1,3-dimethylpyrazole has a molecular weight of 167.24 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isothiocyanatomethyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 112670110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).