ethane;1-propan-2-ylpyrazole-4-carbonitrile

C9H15N3 — CID 162755432

IUPACethane;1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC.CC(C)n1cc(C#N)cn1
InChIInChI=1S/C7H9N3.C2H6/c1-6(2)10-5-7(3-8)4-9-10;1-2/h4-6H,1-2H3;1-2H3
InChIKeyXDIPTHVYXRHSDU-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.36
Rot. Bonds1

About ethane;1-propan-2-ylpyrazole-4-carbonitrile

ethane;1-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 162755432) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is ethane;1-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Nameethane;1-propan-2-ylpyrazole-4-carbonitrile
PubChem CID162755432
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Nameethane;1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC.CC(C)n1cc(C#N)cn1
InChIInChI=1S/C7H9N3.C2H6/c1-6(2)10-5-7(3-8)4-9-10;1-2/h4-6H,1-2H3;1-2H3
InChIKeyXDIPTHVYXRHSDU-UHFFFAOYSA-N
XLogP2.36
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-pentan-2-ylpyrazole-4-carbonitrile
CID 126972627
4-(4-bromobut-1-ynyl)-1-propan-2-ylpyrazole
CID 170465725
1-tert-butylpyrazole-4-carbonitrile
CID 10953684
3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
CID 107038344
1-propan-2-ylpyrazol-4-amine;dihydrochloride
CID 122360212
2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile
CID 171869889
1-(1-propan-2-ylpyrazol-4-yl)ethanethiol
CID 126561609
3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile
CID 116805277
2-amino-1-(1-propan-2-ylpyrazol-4-yl)propan-1-ol
CID 112709525
methyl 1-propan-2-ylpyrazole-4-carboxylate
CID 55291716
N-propan-2-yl-2-(1-propan-2-ylpyrazol-4-yl)propan-2-amine
CID 155764640
5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile
CID 103471615

Frequently Asked Questions

What is the IUPAC name of ethane;1-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of ethane;1-propan-2-ylpyrazole-4-carbonitrile (CID 162755432) is ethane;1-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for ethane;1-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for ethane;1-propan-2-ylpyrazole-4-carbonitrile is CC.CC(C)n1cc(C#N)cn1.
What is the InChIKey of ethane;1-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is XDIPTHVYXRHSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3.C2H6/c1-6(2)10-5-7(3-8)4-9-10;1-2/h4-6H,1-2H3;1-2H3.
What are the key properties of ethane;1-propan-2-ylpyrazole-4-carbonitrile?
ethane;1-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 165.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 162755432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).