5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide

C22H20ClN3O3 — CID 986578

IUPAC5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2cc1Cl
InChIInChI=1S/C22H20ClN3O3/c1-12-10-18-16(11-17(12)23)13(2)20(29-18)21(27)24-19-14(3)25(4)26(22(19)28)15-8-6-5-7-9-15/h5-11H,1-4H3,(H,24,27)
InChIKeyJVIGWJKQUBKLGK-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.75
Rot. Bonds3

About 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide

5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 986578) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide
PubChem CID986578
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2cc1Cl
InChIInChI=1S/C22H20ClN3O3/c1-12-10-18-16(11-17(12)23)13(2)20(29-18)21(27)24-19-14(3)25(4)26(22(19)28)15-8-6-5-7-9-15/h5-11H,1-4H3,(H,24,27)
InChIKeyJVIGWJKQUBKLGK-UHFFFAOYSA-N
XLogP4.75
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide (CID 986578) is 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide is Cc1cc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2cc1Cl.
What is the InChIKey of 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is JVIGWJKQUBKLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-12-10-18-16(11-17(12)23)13(2)20(29-18)21(27)24-19-14(3)25(4)26(22(19)28)15-8-6-5-7-9-15/h5-11H,1-4H3,(H,24,27).
What are the key properties of 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide?
5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 409.87 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 986578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).