N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide

C24H24ClN3O2 — CID 25002703

IUPACN-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C24H24ClN3O2/c1-15-10-20(23(29)26-24(2,3)4)27-28(15)14-18-12-19(25)11-17-13-21(30-22(17)18)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H,26,29)
InChIKeyZONHEUXIJXAMLY-UHFFFAOYSA-N
MW421.93 g/mol
LogP5.83
Rot. Bonds4

About N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide

N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide (PubChem CID 25002703) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide
PubChem CID25002703
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC NameN-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C24H24ClN3O2/c1-15-10-20(23(29)26-24(2,3)4)27-28(15)14-18-12-19(25)11-17-13-21(30-22(17)18)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H,26,29)
InChIKeyZONHEUXIJXAMLY-UHFFFAOYSA-N
XLogP5.83
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide (CID 25002703) is N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12.
What is the InChIKey of N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is ZONHEUXIJXAMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-15-10-20(23(29)26-24(2,3)4)27-28(15)14-18-12-19(25)11-17-13-21(30-22(17)18)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H,26,29).
What are the key properties of N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide?
N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 421.93 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25002703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).