1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide

C20H22N4O — CID 54125769

IUPAC1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccncc2)n(Cc2ccccc2)n1
InChIInChI=1S/C20H22N4O/c1-20(2,3)18-13-17(19(25)22-16-9-11-21-12-10-16)24(23-18)14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,21,22,25)
InChIKeyNQVQYUVRKFKCJV-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.88
Rot. Bonds4

About 1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide

1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide (PubChem CID 54125769) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide
PubChem CID54125769
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccncc2)n(Cc2ccccc2)n1
InChIInChI=1S/C20H22N4O/c1-20(2,3)18-13-17(19(25)22-16-9-11-21-12-10-16)24(23-18)14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,21,22,25)
InChIKeyNQVQYUVRKFKCJV-UHFFFAOYSA-N
XLogP3.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide (CID 54125769) is 1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)Nc2ccncc2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide?
The InChIKey is NQVQYUVRKFKCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-20(2,3)18-13-17(19(25)22-16-9-11-21-12-10-16)24(23-18)14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,21,22,25).
What are the key properties of 1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide?
1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N-pyridin-4-ylpyrazole-5-carboxamide is sourced from PubChem (CID 54125769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).