N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C21H17ClF3N3O3 — CID 55758236

IUPACN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3c(c2C)C(=O)CCC3)n(-c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C21H17ClF3N3O3/c1-10-8-17(28(27-10)14-9-12(21(23,24)25)6-7-13(14)22)26-20(30)19-11(2)18-15(29)4-3-5-16(18)31-19/h6-9H,3-5H2,1-2H3,(H,26,30)
InChIKeyVRAQPWAKNLDXKR-UHFFFAOYSA-N
MW451.83 g/mol
LogP5.53
Rot. Bonds3

About N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 55758236) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID55758236
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3c(c2C)C(=O)CCC3)n(-c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C21H17ClF3N3O3/c1-10-8-17(28(27-10)14-9-12(21(23,24)25)6-7-13(14)22)26-20(30)19-11(2)18-15(29)4-3-5-16(18)31-19/h6-9H,3-5H2,1-2H3,(H,26,30)
InChIKeyVRAQPWAKNLDXKR-UHFFFAOYSA-N
XLogP5.53
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.83
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 55476048
CID 55503009
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CID 55520218
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CID 55758332
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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 55758236) is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1cc(NC(=O)c2oc3c(c2C)C(=O)CCC3)n(-c2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is VRAQPWAKNLDXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-10-8-17(28(27-10)14-9-12(21(23,24)25)6-7-13(14)22)26-20(30)19-11(2)18-15(29)4-3-5-16(18)31-19/h6-9H,3-5H2,1-2H3,(H,26,30).
What are the key properties of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 451.83 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55758236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).