(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile

C12H18N4 — CID 95314659

IUPAC(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile
SMILESCc1cc(C)n(C2CN([C@@H](C)CC#N)C2)n1
InChIInChI=1S/C12H18N4/c1-9-6-11(3)16(14-9)12-7-15(8-12)10(2)4-5-13/h6,10,12H,4,7-8H2,1-3H3/t10-/m0/s1
InChIKeySFMXROJPFFUIJK-JTQLQIEISA-N
MW218.30 g/mol
LogP1.66
Rot. Bonds3

About (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile

(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile (PubChem CID 95314659) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile.

Molecular Properties

Compound Name(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile
PubChem CID95314659
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile
SMILESCc1cc(C)n(C2CN([C@@H](C)CC#N)C2)n1
InChIInChI=1S/C12H18N4/c1-9-6-11(3)16(14-9)12-7-15(8-12)10(2)4-5-13/h6,10,12H,4,7-8H2,1-3H3/t10-/m0/s1
InChIKeySFMXROJPFFUIJK-JTQLQIEISA-N
XLogP1.66
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dimethyl-1-[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]pyrazole
CID 163839077
(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 95311636
3-(3,5-dimethylpyrazol-1-yl)pentanenitrile
CID 43367601
3-(3-piperazin-1-ylazetidin-1-yl)butanenitrile
CID 66196757
2-[(1R)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 95293704
4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 56781763
(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95301579
4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 56781619
3,5-dimethyl-1-[1-(2-thiophen-2-ylethyl)azetidin-3-yl]pyrazole
CID 56781747
3-(azocan-1-yl)butanenitrile
CID 60913131
3-[4-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-1-phenylbutan-1-amine
CID 143481497
2-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]-1,3-thiazole
CID 91831848

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile?
The IUPAC name of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile (CID 95314659) is (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile.
What is the SMILES notation for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile?
The canonical SMILES for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile is Cc1cc(C)n(C2CN([C@@H](C)CC#N)C2)n1.
What is the InChIKey of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile?
The InChIKey is SFMXROJPFFUIJK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N4/c1-9-6-11(3)16(14-9)12-7-15(8-12)10(2)4-5-13/h6,10,12H,4,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile?
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanenitrile is sourced from PubChem (CID 95314659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).