N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide

C16H18N4O — CID 2818816

IUPACN-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide
SMILESCc1nn(C(C)(C)C)c(NC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C16H18N4O/c1-11-13(10-17)14(20(19-11)16(2,3)4)18-15(21)12-8-6-5-7-9-12/h5-9H,1-4H3,(H,18,21)
InChIKeyVJKOSYFOFPVMDP-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.07
Rot. Bonds2

About N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide

N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide (PubChem CID 2818816) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide
PubChem CID2818816
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide
SMILESCc1nn(C(C)(C)C)c(NC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C16H18N4O/c1-11-13(10-17)14(20(19-11)16(2,3)4)18-15(21)12-8-6-5-7-9-12/h5-9H,1-4H3,(H,18,21)
InChIKeyVJKOSYFOFPVMDP-UHFFFAOYSA-N
XLogP3.07
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide?
The IUPAC name of N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide (CID 2818816) is N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide.
What is the SMILES notation for N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide?
The canonical SMILES for N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide is Cc1nn(C(C)(C)C)c(NC(=O)c2ccccc2)c1C#N.
What is the InChIKey of N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide?
The InChIKey is VJKOSYFOFPVMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11-13(10-17)14(20(19-11)16(2,3)4)18-15(21)12-8-6-5-7-9-12/h5-9H,1-4H3,(H,18,21).
What are the key properties of N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide?
N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide has a molecular weight of 282.35 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-4-cyano-3-methylpyrazol-5-yl)benzamide is sourced from PubChem (CID 2818816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).