1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide

C23H19ClF3N3O3 — CID 25005134

IUPAC1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC(O)C(F)(F)F)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C23H19ClF3N3O3/c1-13-7-18(22(32)28-11-20(31)23(25,26)27)29-30(13)12-16-9-17(24)8-15-10-19(33-21(15)16)14-5-3-2-4-6-14/h2-10,20,31H,11-12H2,1H3,(H,28,32)
InChIKeyQZXMILKHDOAGSI-UHFFFAOYSA-N
MW477.87 g/mol
LogP4.96
Rot. Bonds6

About 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide

1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide (PubChem CID 25005134) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide
PubChem CID25005134
Molecular FormulaC23H19ClF3N3O3
Molecular Weight477.87 g/mol
Exact Mass477.11
IUPAC Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC(O)C(F)(F)F)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C23H19ClF3N3O3/c1-13-7-18(22(32)28-11-20(31)23(25,26)27)29-30(13)12-16-9-17(24)8-15-10-19(33-21(15)16)14-5-3-2-4-6-14/h2-10,20,31H,11-12H2,1H3,(H,28,32)
InChIKeyQZXMILKHDOAGSI-UHFFFAOYSA-N
XLogP4.96
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide (CID 25005134) is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide is Cc1cc(C(=O)NCC(O)C(F)(F)F)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12.
What is the InChIKey of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide?
The InChIKey is QZXMILKHDOAGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c1-13-7-18(22(32)28-11-20(31)23(25,26)27)29-30(13)12-16-9-17(24)8-15-10-19(33-21(15)16)14-5-3-2-4-6-14/h2-10,20,31H,11-12H2,1H3,(H,28,32).
What are the key properties of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide?
1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide has a molecular weight of 477.87 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 25005134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).