5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole

C11H12F3N3S — CID 19620821

IUPAC5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(C2CC2)n(CCCN=C=S)n1
InChIInChI=1S/C11H12F3N3S/c12-11(13,14)10-6-9(8-2-3-8)17(16-10)5-1-4-15-7-18/h6,8H,1-5H2
InChIKeyAJYUOCXKXUUTOZ-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.27
Rot. Bonds5

About 5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole

5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole (PubChem CID 19620821) has the molecular formula C11H12F3N3S and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole
PubChem CID19620821
Molecular FormulaC11H12F3N3S
Molecular Weight275.30 g/mol
Exact Mass275.07
IUPAC Name5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(C2CC2)n(CCCN=C=S)n1
InChIInChI=1S/C11H12F3N3S/c12-11(13,14)10-6-9(8-2-3-8)17(16-10)5-1-4-15-7-18/h6,8H,1-5H2
InChIKeyAJYUOCXKXUUTOZ-UHFFFAOYSA-N
XLogP3.27
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrrolidine-2,5-dione
CID 19585601
5-cyclopropyl-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole
CID 121211730
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl chloride
CID 19620718
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19563954
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
CID 19334347
1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334007
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea
CID 17300729
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclobutanecarboxamide
CID 71807723
1-cyclohexyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334011
2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207721
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-fluorobenzamide
CID 19297898
5-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
CID 125461577

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole (CID 19620821) is 5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(C2CC2)n(CCCN=C=S)n1.
What is the InChIKey of 5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is AJYUOCXKXUUTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S/c12-11(13,14)10-6-9(8-2-3-8)17(16-10)5-1-4-15-7-18/h6,8H,1-5H2.
What are the key properties of 5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole?
5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 275.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(3-isothiocyanatopropyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19620821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).