4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile

C15H18N4 — CID 135009692

IUPAC4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile
SMILESCn1nc(C(C)(C)C)cc1Nc1ccc(C#N)cc1
InChIInChI=1S/C15H18N4/c1-15(2,3)13-9-14(19(4)18-13)17-12-7-5-11(10-16)6-8-12/h5-9,17H,1-4H3
InChIKeyZXTJZCCGXYXAEH-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.33
Rot. Bonds2

About 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile

4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile (PubChem CID 135009692) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile
PubChem CID135009692
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile
SMILESCn1nc(C(C)(C)C)cc1Nc1ccc(C#N)cc1
InChIInChI=1S/C15H18N4/c1-15(2,3)13-9-14(19(4)18-13)17-12-7-5-11(10-16)6-8-12/h5-9,17H,1-4H3
InChIKeyZXTJZCCGXYXAEH-UHFFFAOYSA-N
XLogP3.33
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile?
The IUPAC name of 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile (CID 135009692) is 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile?
The canonical SMILES for 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile is Cn1nc(C(C)(C)C)cc1Nc1ccc(C#N)cc1.
What is the InChIKey of 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile?
The InChIKey is ZXTJZCCGXYXAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-15(2,3)13-9-14(19(4)18-13)17-12-7-5-11(10-16)6-8-12/h5-9,17H,1-4H3.
What are the key properties of 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile?
4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile has a molecular weight of 254.34 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile is sourced from PubChem (CID 135009692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).