3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile

C13H14N4 — CID 58093568

IUPAC3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile
SMILESCC(C)(C)c1cc(C#N)n(-c2ccccn2)n1
InChIInChI=1S/C13H14N4/c1-13(2,3)11-8-10(9-14)17(16-11)12-6-4-5-7-15-12/h4-8H,1-3H3
InChIKeyWHVNHTJMXADKIG-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.44
Rot. Bonds1

About 3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile

3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile (PubChem CID 58093568) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile
PubChem CID58093568
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile
SMILESCC(C)(C)c1cc(C#N)n(-c2ccccn2)n1
InChIInChI=1S/C13H14N4/c1-13(2,3)11-8-10(9-14)17(16-11)12-6-4-5-7-15-12/h4-8H,1-3H3
InChIKeyWHVNHTJMXADKIG-UHFFFAOYSA-N
XLogP2.44
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-tert-butyl-5-methylpyrazol-1-yl)pyridine
CID 123989835
3-tert-butyl-1-pyridin-2-ylpyrazol-5-amine
CID 43381330
2-(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)pyridine
CID 166024324
3-tert-butyl-N-phenyl-1-pyridin-2-ylpyrazol-5-amine
CID 102581187
3-tert-butyl-1-pyridin-2-ylpyrazole-5-sulfonyl chloride
CID 55071052
2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 62409897
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)hexa-2,4-dienamide
CID 72687232
1-pyridin-2-ylpyrrole-2-carbonitrile
CID 114653179
(2S)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-ethoxypropanamide
CID 52910343
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2,4-dichlorobenzamide
CID 56531728
1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-olate
CID 22090459
4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)carbamoylamino]butanoic acid
CID 122089728

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile?
The IUPAC name of 3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile (CID 58093568) is 3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile?
The canonical SMILES for 3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile is CC(C)(C)c1cc(C#N)n(-c2ccccn2)n1.
What is the InChIKey of 3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile?
The InChIKey is WHVNHTJMXADKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-13(2,3)11-8-10(9-14)17(16-11)12-6-4-5-7-15-12/h4-8H,1-3H3.
What are the key properties of 3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile?
3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile is sourced from PubChem (CID 58093568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).