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

C20H18FN3O3 — CID 51117226

IUPACN-[2-(2-fluorophenyl)-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(-c2ccccc2F)n1
InChIInChI=1S/C20H18FN3O3/c1-11-10-17(24(23-11)14-7-4-3-6-13(14)21)22-20(26)19-12(2)18-15(25)8-5-9-16(18)27-19/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,22,26)
InChIKeyWXERTNIUEVCNHL-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.99
Rot. Bonds3

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

N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 51117226) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID51117226
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC NameN-[2-(2-fluorophenyl)-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(-c2ccccc2F)n1
InChIInChI=1S/C20H18FN3O3/c1-11-10-17(24(23-11)14-7-4-3-6-13(14)21)22-20(26)19-12(2)18-15(25)8-5-9-16(18)27-19/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,22,26)
InChIKeyWXERTNIUEVCNHL-UHFFFAOYSA-N
XLogP3.99
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 135752981
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CID 135753136
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CID 135986363
CID 135986363
CID 2373973
CID 2373973
CID 2381382
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CID 2551883
CID 2551883
CID 42110613
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CID 135880863
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 51117226) is N-[2-(2-fluorophenyl)-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-fluorophenyl)-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)-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(-c2ccccc2F)n1.
What is the InChIKey of N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is WXERTNIUEVCNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-11-10-17(24(23-11)14-7-4-3-6-13(14)21)22-20(26)19-12(2)18-15(25)8-5-9-16(18)27-19/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 367.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51117226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).