N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide

C24H23Cl2N3O2 — CID 25005497

IUPACN-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccc(Cl)cc3)oc12
InChIInChI=1S/C24H23Cl2N3O2/c1-14-9-20(23(30)27-24(2,3)4)28-29(14)13-17-11-19(26)10-16-12-21(31-22(16)17)15-5-7-18(25)8-6-15/h5-12H,13H2,1-4H3,(H,27,30)
InChIKeyIZYJMWRWYFRSOK-UHFFFAOYSA-N
MW456.37 g/mol
LogP6.49
Rot. Bonds4

About N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide

N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide (PubChem CID 25005497) has the molecular formula C24H23Cl2N3O2 and a molecular weight of 456.37 g/mol. Its IUPAC name is N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide
PubChem CID25005497
Molecular FormulaC24H23Cl2N3O2
Molecular Weight456.37 g/mol
Exact Mass455.12
IUPAC NameN-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccc(Cl)cc3)oc12
InChIInChI=1S/C24H23Cl2N3O2/c1-14-9-20(23(30)27-24(2,3)4)28-29(14)13-17-11-19(26)10-16-12-21(31-22(16)17)15-5-7-18(25)8-6-15/h5-12H,13H2,1-4H3,(H,27,30)
InChIKeyIZYJMWRWYFRSOK-UHFFFAOYSA-N
XLogP6.49
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 56.49
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-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide (CID 25005497) is N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccc(Cl)cc3)oc12.
What is the InChIKey of N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is IZYJMWRWYFRSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2/c1-14-9-20(23(30)27-24(2,3)4)28-29(14)13-17-11-19(26)10-16-12-21(31-22(16)17)15-5-7-18(25)8-6-15/h5-12H,13H2,1-4H3,(H,27,30).
What are the key properties of N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide?
N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 456.37 g/mol, XLogP of 6.49, 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-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25005497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).