1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile

C10H15N3 — CID 2804894

IUPAC1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C(C)(C)C)c(C)c1C#N
InChIInChI=1S/C10H15N3/c1-7-9(6-11)8(2)13(12-7)10(3,4)5/h1-5H3
InChIKeyCUVTYNNJLCVMIF-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.13
Rot. Bonds

About 1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile

1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile (PubChem CID 2804894) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile
PubChem CID2804894
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C(C)(C)C)c(C)c1C#N
InChIInChI=1S/C10H15N3/c1-7-9(6-11)8(2)13(12-7)10(3,4)5/h1-5H3
InChIKeyCUVTYNNJLCVMIF-UHFFFAOYSA-N
XLogP2.13
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile (CID 2804894) is 1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile is Cc1nn(C(C)(C)C)c(C)c1C#N.
What is the InChIKey of 1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile?
The InChIKey is CUVTYNNJLCVMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-7-9(6-11)8(2)13(12-7)10(3,4)5/h1-5H3.
What are the key properties of 1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile?
1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 2804894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).