2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile

C14H14N4 — CID 175746629

IUPAC2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile
SMILESCc1cc(N2CCC2)nn1-c1ccccc1C#N
InChIInChI=1S/C14H14N4/c1-11-9-14(17-7-4-8-17)16-18(11)13-6-3-2-5-12(13)10-15/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyFYBVQASMTBXEAQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.26
Rot. Bonds2

About 2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile

2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile (PubChem CID 175746629) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile
PubChem CID175746629
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile
SMILESCc1cc(N2CCC2)nn1-c1ccccc1C#N
InChIInChI=1S/C14H14N4/c1-11-9-14(17-7-4-8-17)16-18(11)13-6-3-2-5-12(13)10-15/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyFYBVQASMTBXEAQ-UHFFFAOYSA-N
XLogP2.26
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]piperazin-1-yl]benzonitrile
CID 133284867
2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 171334402
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
2-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile
CID 175746636
2-(3-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)benzonitrile
CID 105480725
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
2-methyl-3-pyrrolidin-1-ylbenzonitrile
CID 90003255
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-morpholin-4-ylbenzonitrile
CID 2737012
2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171334663
2-[3-(2-cyanophenyl)-2H-imidazol-1-yl]benzonitrile
CID 123145775
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile (CID 175746629) is 2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile is Cc1cc(N2CCC2)nn1-c1ccccc1C#N.
What is the InChIKey of 2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile?
The InChIKey is FYBVQASMTBXEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-11-9-14(17-7-4-8-17)16-18(11)13-6-3-2-5-12(13)10-15/h2-3,5-6,9H,4,7-8H2,1H3.
What are the key properties of 2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile?
2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 175746629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).