4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide

C16H18N4O — CID 95754984

IUPAC4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccn(CC#N)n2)cc1
InChIInChI=1S/C16H18N4O/c1-16(2,3)13-6-4-12(5-7-13)15(21)18-14-8-10-20(19-14)11-9-17/h4-8,10H,11H2,1-3H3,(H,18,19,21)
InChIKeyZRZIKLRLHWVTCL-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.96
Rot. Bonds3

About 4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide

4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide (PubChem CID 95754984) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide
PubChem CID95754984
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccn(CC#N)n2)cc1
InChIInChI=1S/C16H18N4O/c1-16(2,3)13-6-4-12(5-7-13)15(21)18-14-8-10-20(19-14)11-9-17/h4-8,10H,11H2,1-3H3,(H,18,19,21)
InChIKeyZRZIKLRLHWVTCL-UHFFFAOYSA-N
XLogP2.96
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide (CID 95754984) is 4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccn(CC#N)n2)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide?
The InChIKey is ZRZIKLRLHWVTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-16(2,3)13-6-4-12(5-7-13)15(21)18-14-8-10-20(19-14)11-9-17/h4-8,10H,11H2,1-3H3,(H,18,19,21).
What are the key properties of 4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide?
4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide has a molecular weight of 282.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 95754984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).