N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C23H25N3O4 — CID 46488124

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H25N3O4/c1-13-18-16(27)11-23(3,4)12-17(18)30-20(13)21(28)24-19-14(2)25(5)26(22(19)29)15-9-7-6-8-10-15/h6-10H,11-12H2,1-5H3,(H,24,28)
InChIKeyNTHQHWICAKNHKE-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.79
Rot. Bonds3

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 46488124) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID46488124
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H25N3O4/c1-13-18-16(27)11-23(3,4)12-17(18)30-20(13)21(28)24-19-14(2)25(5)26(22(19)29)15-9-7-6-8-10-15/h6-10H,11-12H2,1-5H3,(H,24,28)
InChIKeyNTHQHWICAKNHKE-UHFFFAOYSA-N
XLogP3.79
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268645
3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 86954412
N-(2,5-dichlorophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268606
4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4993269
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643
(3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 41271465
N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 94452060
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 35864182

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 46488124) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is NTHQHWICAKNHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-13-18-16(27)11-23(3,4)12-17(18)30-20(13)21(28)24-19-14(2)25(5)26(22(19)29)15-9-7-6-8-10-15/h6-10H,11-12H2,1-5H3,(H,24,28).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46488124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).