5-tert-butyl-1H-pyrazole-3-carbonitrile

C8H11N3 — CID 58093570

IUPAC5-tert-butyl-1H-pyrazole-3-carbonitrile
SMILESCC(C)(C)c1cc(C#N)n[nH]1
InChIInChI=1S/C8H11N3/c1-8(2,3)7-4-6(5-9)10-11-7/h4H,1-3H3,(H,10,11)
InChIKeyIADPOTOXWBEFEP-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.58
Rot. Bonds

About 5-tert-butyl-1H-pyrazole-3-carbonitrile

5-tert-butyl-1H-pyrazole-3-carbonitrile (PubChem CID 58093570) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 5-tert-butyl-1H-pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1H-pyrazole-3-carbonitrile
PubChem CID58093570
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name5-tert-butyl-1H-pyrazole-3-carbonitrile
SMILESCC(C)(C)c1cc(C#N)n[nH]1
InChIInChI=1S/C8H11N3/c1-8(2,3)7-4-6(5-9)10-11-7/h4H,1-3H3,(H,10,11)
InChIKeyIADPOTOXWBEFEP-UHFFFAOYSA-N
XLogP1.58
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-pyrazole-3-carbonitrile?
The IUPAC name of 5-tert-butyl-1H-pyrazole-3-carbonitrile (CID 58093570) is 5-tert-butyl-1H-pyrazole-3-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1H-pyrazole-3-carbonitrile?
The canonical SMILES for 5-tert-butyl-1H-pyrazole-3-carbonitrile is CC(C)(C)c1cc(C#N)n[nH]1.
What is the InChIKey of 5-tert-butyl-1H-pyrazole-3-carbonitrile?
The InChIKey is IADPOTOXWBEFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-8(2,3)7-4-6(5-9)10-11-7/h4H,1-3H3,(H,10,11).
What are the key properties of 5-tert-butyl-1H-pyrazole-3-carbonitrile?
5-tert-butyl-1H-pyrazole-3-carbonitrile has a molecular weight of 149.20 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-pyrazole-3-carbonitrile is sourced from PubChem (CID 58093570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).