3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile

C9H11N3O — CID 66022714

IUPAC3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile
SMILESN#CCCn1[nH]c2c(c1=O)CCC2
InChIInChI=1S/C9H11N3O/c10-5-2-6-12-9(13)7-3-1-4-8(7)11-12/h11H,1-4,6H2
InChIKeyLPXZBEKVIBXVFN-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.58
Rot. Bonds2

About 3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile

3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile (PubChem CID 66022714) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile
PubChem CID66022714
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile
SMILESN#CCCn1[nH]c2c(c1=O)CCC2
InChIInChI=1S/C9H11N3O/c10-5-2-6-12-9(13)7-3-1-4-8(7)11-12/h11H,1-4,6H2
InChIKeyLPXZBEKVIBXVFN-UHFFFAOYSA-N
XLogP0.58
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile?
The IUPAC name of 3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile (CID 66022714) is 3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile.
What is the SMILES notation for 3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile?
The canonical SMILES for 3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile is N#CCCn1[nH]c2c(c1=O)CCC2.
What is the InChIKey of 3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile?
The InChIKey is LPXZBEKVIBXVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c10-5-2-6-12-9(13)7-3-1-4-8(7)11-12/h11H,1-4,6H2.
What are the key properties of 3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile?
3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile has a molecular weight of 177.21 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile is sourced from PubChem (CID 66022714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).