5-nonan-3-yl-1H-pyrazole-4-carbonitrile

C13H21N3 — CID 175719641

IUPAC5-nonan-3-yl-1H-pyrazole-4-carbonitrile
SMILESCCCCCCC(CC)c1[nH]ncc1C#N
InChIInChI=1S/C13H21N3/c1-3-5-6-7-8-11(4-2)13-12(9-14)10-15-16-13/h10-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyXYDKSKLUSUHAOI-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.75
Rot. Bonds7

About 5-nonan-3-yl-1H-pyrazole-4-carbonitrile

5-nonan-3-yl-1H-pyrazole-4-carbonitrile (PubChem CID 175719641) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 5-nonan-3-yl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-nonan-3-yl-1H-pyrazole-4-carbonitrile
PubChem CID175719641
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name5-nonan-3-yl-1H-pyrazole-4-carbonitrile
SMILESCCCCCCC(CC)c1[nH]ncc1C#N
InChIInChI=1S/C13H21N3/c1-3-5-6-7-8-11(4-2)13-12(9-14)10-15-16-13/h10-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyXYDKSKLUSUHAOI-UHFFFAOYSA-N
XLogP3.75
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 82650960
5-tridecan-7-yl-1H-pyrazole
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5-nonan-3-yl-1H-imidazole
CID 155076171
2-heptan-3-yl-1H-benzimidazole-4-carbonitrile
CID 113445156
2-ethyl-3-tridecan-6-ylbenzonitrile
CID 175007744
4-dodecan-6-ylbenzonitrile
CID 143747223
2-[(3R)-decan-3-yl]pyrimidine
CID 177414924
5-octan-3-yl-1H-imidazole
CID 57097336
3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile
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4-heptan-3-yl-2H-triazole
CID 170381797

Frequently Asked Questions

What is the IUPAC name of 5-nonan-3-yl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-nonan-3-yl-1H-pyrazole-4-carbonitrile (CID 175719641) is 5-nonan-3-yl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-nonan-3-yl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-nonan-3-yl-1H-pyrazole-4-carbonitrile is CCCCCCC(CC)c1[nH]ncc1C#N.
What is the InChIKey of 5-nonan-3-yl-1H-pyrazole-4-carbonitrile?
The InChIKey is XYDKSKLUSUHAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-3-5-6-7-8-11(4-2)13-12(9-14)10-15-16-13/h10-11H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 5-nonan-3-yl-1H-pyrazole-4-carbonitrile?
5-nonan-3-yl-1H-pyrazole-4-carbonitrile has a molecular weight of 219.33 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonan-3-yl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 175719641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).