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

C21H18ClN3O3 — CID 986520

IUPAC5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccc(Cl)cc12
InChIInChI=1S/C21H18ClN3O3/c1-12-16-11-14(22)9-10-17(16)28-19(12)20(26)23-18-13(2)24(3)25(21(18)27)15-7-5-4-6-8-15/h4-11H,1-3H3,(H,23,26)
InChIKeyXGBMFMCOPYPJKR-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.44
Rot. Bonds3

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

5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 986520) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID986520
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccc(Cl)cc12
InChIInChI=1S/C21H18ClN3O3/c1-12-16-11-14(22)9-10-17(16)28-19(12)20(26)23-18-13(2)24(3)25(21(18)27)15-7-5-4-6-8-15/h4-11H,1-3H3,(H,23,26)
InChIKeyXGBMFMCOPYPJKR-UHFFFAOYSA-N
XLogP4.44
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.44
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-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide (CID 986520) is 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is XGBMFMCOPYPJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-12-16-11-14(22)9-10-17(16)28-19(12)20(26)23-18-13(2)24(3)25(21(18)27)15-7-5-4-6-8-15/h4-11H,1-3H3,(H,23,26).
What are the key properties of 5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide?
5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 4.44, 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-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 986520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).