1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile

C10H12F3N3O — CID 82789620

IUPAC1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCCCC(F)(F)F)c1C#N
InChIInChI=1S/C10H12F3N3O/c1-7-8(6-14)9(16(2)15-7)17-5-3-4-10(11,12)13/h3-5H2,1-2H3
InChIKeyNCGCMZYUZAINPT-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.32
Rot. Bonds4

About 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile

1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile (PubChem CID 82789620) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile
PubChem CID82789620
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCCCC(F)(F)F)c1C#N
InChIInChI=1S/C10H12F3N3O/c1-7-8(6-14)9(16(2)15-7)17-5-3-4-10(11,12)13/h3-5H2,1-2H3
InChIKeyNCGCMZYUZAINPT-UHFFFAOYSA-N
XLogP2.32
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile (CID 82789620) is 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile is Cc1nn(C)c(OCCCC(F)(F)F)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile?
The InChIKey is NCGCMZYUZAINPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-7-8(6-14)9(16(2)15-7)17-5-3-4-10(11,12)13/h3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile has a molecular weight of 247.22 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbonitrile is sourced from PubChem (CID 82789620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).