2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile

C14H18N4 — CID 88899559

IUPAC2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile
SMILESC#CCCN1CC(CC#N)(n2cc(CC)cn2)C1
InChIInChI=1S/C14H18N4/c1-3-5-8-17-11-14(12-17,6-7-15)18-10-13(4-2)9-16-18/h1,9-10H,4-6,8,11-12H2,2H3
InChIKeyYQSNSQTXQGIMGF-UHFFFAOYSA-N
MW242.33 g/mol
LogP1.39
Rot. Bonds5

About 2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile

2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile (PubChem CID 88899559) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile
PubChem CID88899559
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile
SMILESC#CCCN1CC(CC#N)(n2cc(CC)cn2)C1
InChIInChI=1S/C14H18N4/c1-3-5-8-17-11-14(12-17,6-7-15)18-10-13(4-2)9-16-18/h1,9-10H,4-6,8,11-12H2,2H3
InChIKeyYQSNSQTXQGIMGF-UHFFFAOYSA-N
XLogP1.39
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate
CID 163210492
2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 163210881
2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 125462124
tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate
CID 123774633
ethane;4-ethyl-1-methylpyrazole
CID 143829284
2-[1-(4-bromopyrazol-1-yl)-3-methoxycyclobutyl]acetonitrile
CID 130339257
2-[1-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 87407581
2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
CID 134330811
2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
CID 90296660
2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 87408447
2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 88534497
2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
CID 146589107

Frequently Asked Questions

What is the IUPAC name of 2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile (CID 88899559) is 2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile is C#CCCN1CC(CC#N)(n2cc(CC)cn2)C1.
What is the InChIKey of 2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile?
The InChIKey is YQSNSQTXQGIMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-3-5-8-17-11-14(12-17,6-7-15)18-10-13(4-2)9-16-18/h1,9-10H,4-6,8,11-12H2,2H3.
What are the key properties of 2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile?
2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile has a molecular weight of 242.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-but-3-ynyl-3-(4-ethylpyrazol-1-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 88899559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).