5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile

C16H20N4O — CID 65216690

IUPAC5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1cc(Oc2c(C#N)c(C)nn2C)c(C(C)C)cc1N
InChIInChI=1S/C16H20N4O/c1-9(2)12-7-14(18)10(3)6-15(12)21-16-13(8-17)11(4)19-20(16)5/h6-7,9H,18H2,1-5H3
InChIKeyZGXNEJHWVRGWAI-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.41
Rot. Bonds3

About 5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile

5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 65216690) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID65216690
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1cc(Oc2c(C#N)c(C)nn2C)c(C(C)C)cc1N
InChIInChI=1S/C16H20N4O/c1-9(2)12-7-14(18)10(3)6-15(12)21-16-13(8-17)11(4)19-20(16)5/h6-7,9H,18H2,1-5H3
InChIKeyZGXNEJHWVRGWAI-UHFFFAOYSA-N
XLogP3.41
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-dimethyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 124148394
4-[4-(2-Aminoethyl)phenyl]-3-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429155
4-[4-(2-Aminoethyl)phenyl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429673
4-[4-(2-Amino-1,1-difluoroethyl)-6,7-dimethylcyclohepta-1,3,5-trien-1-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)oxybenzonitrile
CID 169646831
4-[(1Z,3E)-6-amino-5,5-difluoro-4-methyl-1-(methylideneamino)hexa-1,3-dienyl]-3-(3-cyclobutyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 169857727
N'-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]oxy-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 172232128
3-(Difluoromethyl)-5-(2,5-dimethyl-4-nitrophenoxy)-1-methylpyrazole
CID 172232129
N'-[2,5-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenyl]-N-ethyl-N-methylmethanimidamide
CID 172232130
5-(2,5-Dimethyl-4-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
CID 172232134
N-ethyl-N'-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 172232135
N'-[4-[3-(difluoromethyl)-1-methylpyrazol-5-yl]oxy-2,5-dimethylphenyl]methanimidamide
CID 176109000
N'-[2,5-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenyl]methanimidamide
CID 176109014

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile (CID 65216690) is 5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile is Cc1cc(Oc2c(C#N)c(C)nn2C)c(C(C)C)cc1N.
What is the InChIKey of 5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is ZGXNEJHWVRGWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-9(2)12-7-14(18)10(3)6-15(12)21-16-13(8-17)11(4)19-20(16)5/h6-7,9H,18H2,1-5H3.
What are the key properties of 5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 65216690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).