5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile

C17H22N4O — CID 100763144

IUPAC5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
SMILESCc1ccc(COc2nn(CC(C)C)c(N)c2C#N)cc1C
InChIInChI=1S/C17H22N4O/c1-11(2)9-21-16(19)15(8-18)17(20-21)22-10-14-6-5-12(3)13(4)7-14/h5-7,11H,9-10,19H2,1-4H3
InChIKeyLDPUJVMLFBOSRH-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.19
Rot. Bonds5

About 5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile

5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile (PubChem CID 100763144) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
PubChem CID100763144
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
SMILESCc1ccc(COc2nn(CC(C)C)c(N)c2C#N)cc1C
InChIInChI=1S/C17H22N4O/c1-11(2)9-21-16(19)15(8-18)17(20-21)22-10-14-6-5-12(3)13(4)7-14/h5-7,11H,9-10,19H2,1-4H3
InChIKeyLDPUJVMLFBOSRH-UHFFFAOYSA-N
XLogP3.19
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile (CID 100763144) is 5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile is Cc1ccc(COc2nn(CC(C)C)c(N)c2C#N)cc1C.
What is the InChIKey of 5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile?
The InChIKey is LDPUJVMLFBOSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-11(2)9-21-16(19)15(8-18)17(20-21)22-10-14-6-5-12(3)13(4)7-14/h5-7,11H,9-10,19H2,1-4H3.
What are the key properties of 5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile?
5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 100763144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).