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

C9H10F3N3O — CID 82955071

IUPAC1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCCC(F)(F)F)c1C#N
InChIInChI=1S/C9H10F3N3O/c1-6-7(5-13)8(15(2)14-6)16-4-3-9(10,11)12/h3-4H2,1-2H3
InChIKeyVUAPIBBJODWAQV-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.93
Rot. Bonds3

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

1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile (PubChem CID 82955071) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile
PubChem CID82955071
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCCC(F)(F)F)c1C#N
InChIInChI=1S/C9H10F3N3O/c1-6-7(5-13)8(15(2)14-6)16-4-3-9(10,11)12/h3-4H2,1-2H3
InChIKeyVUAPIBBJODWAQV-UHFFFAOYSA-N
XLogP1.93
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile (CID 82955071) is 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile is Cc1nn(C)c(OCCC(F)(F)F)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile?
The InChIKey is VUAPIBBJODWAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c1-6-7(5-13)8(15(2)14-6)16-4-3-9(10,11)12/h3-4H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile has a molecular weight of 233.19 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbonitrile is sourced from PubChem (CID 82955071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).