N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide

C21H19N3O3 — CID 78875769

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3cccc(-n4nc(C)cc4C)c3)oc12
InChIInChI=1S/C21H19N3O3/c1-13-10-14(2)24(23-13)17-8-5-7-16(12-17)22-21(25)19-11-15-6-4-9-18(26-3)20(15)27-19/h4-12H,1-3H3,(H,22,25)
InChIKeyXAPSMMFEMCMPHQ-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.50
Rot. Bonds4

About N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide

N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 78875769) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID78875769
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3cccc(-n4nc(C)cc4C)c3)oc12
InChIInChI=1S/C21H19N3O3/c1-13-10-14(2)24(23-13)17-8-5-7-16(12-17)22-21(25)19-11-15-6-4-9-18(26-3)20(15)27-19/h4-12H,1-3H3,(H,22,25)
InChIKeyXAPSMMFEMCMPHQ-UHFFFAOYSA-N
XLogP4.50
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide (CID 78875769) is N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)Nc3cccc(-n4nc(C)cc4C)c3)oc12.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is XAPSMMFEMCMPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13-10-14(2)24(23-13)17-8-5-7-16(12-17)22-21(25)19-11-15-6-4-9-18(26-3)20(15)27-19/h4-12H,1-3H3,(H,22,25).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide?
N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 78875769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).