1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide

C24H24N4O — CID 54168180

IUPAC1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2nccc3ccccc23)n(Cc2ccccc2)n1
InChIInChI=1S/C24H24N4O/c1-24(2,3)21-15-20(28(27-21)16-17-9-5-4-6-10-17)23(29)26-22-19-12-8-7-11-18(19)13-14-25-22/h4-15H,16H2,1-3H3,(H,25,26,29)
InChIKeyOTCRIXSDJFQEFZ-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.03
Rot. Bonds4

About 1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide

1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide (PubChem CID 54168180) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide
PubChem CID54168180
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2nccc3ccccc23)n(Cc2ccccc2)n1
InChIInChI=1S/C24H24N4O/c1-24(2,3)21-15-20(28(27-21)16-17-9-5-4-6-10-17)23(29)26-22-19-12-8-7-11-18(19)13-14-25-22/h4-15H,16H2,1-3H3,(H,25,26,29)
InChIKeyOTCRIXSDJFQEFZ-UHFFFAOYSA-N
XLogP5.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 137375517
CID 126480573
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CID 157049302
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CID 162639718
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CID 122234475
CID 122234475
CID 665268
CID 665268
CID 1397035
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CID 1400841
CID 1400841

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide (CID 54168180) is 1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)Nc2nccc3ccccc23)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide?
The InChIKey is OTCRIXSDJFQEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O/c1-24(2,3)21-15-20(28(27-21)16-17-9-5-4-6-10-17)23(29)26-22-19-12-8-7-11-18(19)13-14-25-22/h4-15H,16H2,1-3H3,(H,25,26,29).
What are the key properties of 1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide?
1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 5.03, 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-isoquinolin-1-ylpyrazole-5-carboxamide is sourced from PubChem (CID 54168180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).