3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile

C17H20N4O — CID 5344188

IUPAC3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile
SMILESCC(C)(C)c1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1
InChIInChI=1S/C17H20N4O/c1-17(2,3)15-7-5-13(6-8-15)16-14(11-19-22)12-21(20-16)10-4-9-18/h5-8,11-12,22H,4,10H2,1-3H3/b19-11+
InChIKeyHKVLNJGQXLNCLL-YBFXNURJSA-N
MW296.37 g/mol
LogP3.57
Rot. Bonds4

About 3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile

3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile (PubChem CID 5344188) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile
PubChem CID5344188
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile
SMILESCC(C)(C)c1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1
InChIInChI=1S/C17H20N4O/c1-17(2,3)15-7-5-13(6-8-15)16-14(11-19-22)12-21(20-16)10-4-9-18/h5-8,11-12,22H,4,10H2,1-3H3/b19-11+
InChIKeyHKVLNJGQXLNCLL-YBFXNURJSA-N
XLogP3.57
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile (CID 5344188) is 3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile is CC(C)(C)c1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
The InChIKey is HKVLNJGQXLNCLL-YBFXNURJSA-N. The full InChI is InChI=1S/C17H20N4O/c1-17(2,3)15-7-5-13(6-8-15)16-14(11-19-22)12-21(20-16)10-4-9-18/h5-8,11-12,22H,4,10H2,1-3H3/b19-11+.
What are the key properties of 3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile has a molecular weight of 296.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 5344188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).