N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide

C20H15Cl2N3O2 — CID 46107916

IUPACN-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)oc2ccccc12
InChIInChI=1S/C20H15Cl2N3O2/c1-11-9-18(24-25(11)13-7-8-15(21)16(22)10-13)23-20(26)19-12(2)14-5-3-4-6-17(14)27-19/h3-10H,1-2H3,(H,23,24,26)
InChIKeyZKBNOZFGCKRTNF-UHFFFAOYSA-N
MW400.27 g/mol
LogP5.79
Rot. Bonds3

About N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide

N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 46107916) has the molecular formula C20H15Cl2N3O2 and a molecular weight of 400.27 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID46107916
Molecular FormulaC20H15Cl2N3O2
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC NameN-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)oc2ccccc12
InChIInChI=1S/C20H15Cl2N3O2/c1-11-9-18(24-25(11)13-7-8-15(21)16(22)10-13)23-20(26)19-12(2)14-5-3-4-6-17(14)27-19/h3-10H,1-2H3,(H,23,24,26)
InChIKeyZKBNOZFGCKRTNF-UHFFFAOYSA-N
XLogP5.79
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide (CID 46107916) is N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)oc2ccccc12.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is ZKBNOZFGCKRTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2/c1-11-9-18(24-25(11)13-7-8-15(21)16(22)10-13)23-20(26)19-12(2)14-5-3-4-6-17(14)27-19/h3-10H,1-2H3,(H,23,24,26).
What are the key properties of N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide?
N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 400.27 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46107916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).