1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

C25H24ClN3O3 — CID 25005494

IUPAC1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC[C@H]2CCCO2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C25H24ClN3O3/c1-16-10-22(25(30)27-14-21-8-5-9-31-21)28-29(16)15-19-12-20(26)11-18-13-23(32-24(18)19)17-6-3-2-4-7-17/h2-4,6-7,10-13,21H,5,8-9,14-15H2,1H3,(H,27,30)/t21-/m1/s1
InChIKeyFRTJCWOASKNPLV-OAQYLSRUSA-N
MW449.94 g/mol
LogP5.22
Rot. Bonds6

About 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 25005494) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
PubChem CID25005494
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC[C@H]2CCCO2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C25H24ClN3O3/c1-16-10-22(25(30)27-14-21-8-5-9-31-21)28-29(16)15-19-12-20(26)11-18-13-23(32-24(18)19)17-6-3-2-4-7-17/h2-4,6-7,10-13,21H,5,8-9,14-15H2,1H3,(H,27,30)/t21-/m1/s1
InChIKeyFRTJCWOASKNPLV-OAQYLSRUSA-N
XLogP5.22
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.22
H-Bond Donors ≤ 51
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-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (CID 25005494) is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is Cc1cc(C(=O)NC[C@H]2CCCO2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12.
What is the InChIKey of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is FRTJCWOASKNPLV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-16-10-22(25(30)27-14-21-8-5-9-31-21)28-29(16)15-19-12-20(26)11-18-13-23(32-24(18)19)17-6-3-2-4-7-17/h2-4,6-7,10-13,21H,5,8-9,14-15H2,1H3,(H,27,30)/t21-/m1/s1.
What are the key properties of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 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-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 25005494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).