3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile

C17H20N4O2 — CID 89293960

IUPAC3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile
SMILESCc1nn(C(=O)C(C)(C)C)c(C)c1Oc1cc(N)cc(C#N)c1
InChIInChI=1S/C17H20N4O2/c1-10-15(11(2)21(20-10)16(22)17(3,4)5)23-14-7-12(9-18)6-13(19)8-14/h6-8H,19H2,1-5H3
InChIKeyFBSDRGVOXUUBHD-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.43
Rot. Bonds2

About 3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile

3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile (PubChem CID 89293960) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile
PubChem CID89293960
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile
SMILESCc1nn(C(=O)C(C)(C)C)c(C)c1Oc1cc(N)cc(C#N)c1
InChIInChI=1S/C17H20N4O2/c1-10-15(11(2)21(20-10)16(22)17(3,4)5)23-14-7-12(9-18)6-13(19)8-14/h6-8H,19H2,1-5H3
InChIKeyFBSDRGVOXUUBHD-UHFFFAOYSA-N
XLogP3.43
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80748204
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
1-(5-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropan-1-one
CID 110460709
3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 112648512
3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80747977
4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile
CID 90871272
3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 121286661
ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate
CID 66818619
5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile
CID 22337711
2-[4-(4-cyano-3,5-dimethylphenoxy)-3,5-dimethylpyrazol-1-yl]-N-methylacetamide
CID 68910922
2-chloro-6-(1,3,5-trimethylpyrazol-4-yl)oxypyridine-4-carbonitrile
CID 83072758
2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid
CID 69361841

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile?
The IUPAC name of 3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile (CID 89293960) is 3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile?
The canonical SMILES for 3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile is Cc1nn(C(=O)C(C)(C)C)c(C)c1Oc1cc(N)cc(C#N)c1.
What is the InChIKey of 3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile?
The InChIKey is FBSDRGVOXUUBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10-15(11(2)21(20-10)16(22)17(3,4)5)23-14-7-12(9-18)6-13(19)8-14/h6-8H,19H2,1-5H3.
What are the key properties of 3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile?
3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile has a molecular weight of 312.37 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[1-(2,2-dimethylpropanoyl)-3,5-dimethylpyrazol-4-yl]oxybenzonitrile is sourced from PubChem (CID 89293960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).