5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide

C27H26ClN3O3 — CID 70409520

IUPAC5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=C(c3ccc(Cl)cc3)NN(C(=O)Nc3ccc4c(c3)CC(C)(C)O4)C2)cc1
InChIInChI=1S/C27H26ClN3O3/c1-27(2)15-19-14-21(10-13-24(19)34-27)29-26(32)31-16-23(17-6-11-22(33-3)12-7-17)25(30-31)18-4-8-20(28)9-5-18/h4-14,30H,15-16H2,1-3H3,(H,29,32)
InChIKeyDZICPNXNAFEYSG-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.98
Rot. Bonds4

About 5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70409520) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
PubChem CID70409520
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=C(c3ccc(Cl)cc3)NN(C(=O)Nc3ccc4c(c3)CC(C)(C)O4)C2)cc1
InChIInChI=1S/C27H26ClN3O3/c1-27(2)15-19-14-21(10-13-24(19)34-27)29-26(32)31-16-23(17-6-11-22(33-3)12-7-17)25(30-31)18-4-8-20(28)9-5-18/h4-14,30H,15-16H2,1-3H3,(H,29,32)
InChIKeyDZICPNXNAFEYSG-UHFFFAOYSA-N
XLogP5.98
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide (CID 70409520) is 5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide is COc1ccc(C2=C(c3ccc(Cl)cc3)NN(C(=O)Nc3ccc4c(c3)CC(C)(C)O4)C2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?
The InChIKey is DZICPNXNAFEYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-27(2)15-19-14-21(10-13-24(19)34-27)29-26(32)31-16-23(17-6-11-22(33-3)12-7-17)25(30-31)18-4-8-20(28)9-5-18/h4-14,30H,15-16H2,1-3H3,(H,29,32).
What are the key properties of 5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70409520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).