3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide

C20H26N4O — CID 71967815

IUPAC3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NC(C)(C#N)CCc1ccccc1
InChIInChI=1S/C20H26N4O/c1-19(2,3)17-13-16(24(5)23-17)18(25)22-20(4,14-21)12-11-15-9-7-6-8-10-15/h6-10,13H,11-12H2,1-5H3,(H,22,25)
InChIKeyPWNYPLBTZMTZQU-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.36
Rot. Bonds5

About 3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide (PubChem CID 71967815) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide
PubChem CID71967815
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NC(C)(C#N)CCc1ccccc1
InChIInChI=1S/C20H26N4O/c1-19(2,3)17-13-16(24(5)23-17)18(25)22-20(4,14-21)12-11-15-9-7-6-8-10-15/h6-10,13H,11-12H2,1-5H3,(H,22,25)
InChIKeyPWNYPLBTZMTZQU-UHFFFAOYSA-N
XLogP3.36
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide (CID 71967815) is 3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NC(C)(C#N)CCc1ccccc1.
What is the InChIKey of 3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide?
The InChIKey is PWNYPLBTZMTZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-19(2,3)17-13-16(24(5)23-17)18(25)22-20(4,14-21)12-11-15-9-7-6-8-10-15/h6-10,13H,11-12H2,1-5H3,(H,22,25).
What are the key properties of 3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71967815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).