1-tert-butylpyrazole-4-carbonitrile

C8H11N3 — CID 10953684

IUPAC1-tert-butylpyrazole-4-carbonitrile
SMILESCC(C)(C)n1cc(C#N)cn1
InChIInChI=1S/C8H11N3/c1-8(2,3)11-6-7(4-9)5-10-11/h5-6H,1-3H3
InChIKeyMPAMGIZXDRTXEW-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.51
Rot. Bonds

About 1-tert-butylpyrazole-4-carbonitrile

1-tert-butylpyrazole-4-carbonitrile (PubChem CID 10953684) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 1-tert-butylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-tert-butylpyrazole-4-carbonitrile
PubChem CID10953684
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name1-tert-butylpyrazole-4-carbonitrile
SMILESCC(C)(C)n1cc(C#N)cn1
InChIInChI=1S/C8H11N3/c1-8(2,3)11-6-7(4-9)5-10-11/h5-6H,1-3H3
InChIKeyMPAMGIZXDRTXEW-UHFFFAOYSA-N
XLogP1.51
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyrazole-4-carbonitrile?
The IUPAC name of 1-tert-butylpyrazole-4-carbonitrile (CID 10953684) is 1-tert-butylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-tert-butylpyrazole-4-carbonitrile?
The canonical SMILES for 1-tert-butylpyrazole-4-carbonitrile is CC(C)(C)n1cc(C#N)cn1.
What is the InChIKey of 1-tert-butylpyrazole-4-carbonitrile?
The InChIKey is MPAMGIZXDRTXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-8(2,3)11-6-7(4-9)5-10-11/h5-6H,1-3H3.
What are the key properties of 1-tert-butylpyrazole-4-carbonitrile?
1-tert-butylpyrazole-4-carbonitrile has a molecular weight of 149.20 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyrazole-4-carbonitrile is sourced from PubChem (CID 10953684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).