3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C13H13N3O3 — CID 60506878

IUPAC3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cn[nH]c2)oc2c1C(=O)CCC2
InChIInChI=1S/C13H13N3O3/c1-7-11-9(17)3-2-4-10(11)19-12(7)13(18)16-8-5-14-15-6-8/h5-6H,2-4H2,1H3,(H,14,15)(H,16,18)
InChIKeyLNIVGDHKFPRFRH-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.08
Rot. Bonds2

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

3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 60506878) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID60506878
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cn[nH]c2)oc2c1C(=O)CCC2
InChIInChI=1S/C13H13N3O3/c1-7-11-9(17)3-2-4-10(11)19-12(7)13(18)16-8-5-14-15-6-8/h5-6H,2-4H2,1H3,(H,14,15)(H,16,18)
InChIKeyLNIVGDHKFPRFRH-UHFFFAOYSA-N
XLogP2.08
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid
CID 71915468
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 60509343
N-(2-methoxy-3-pyridinyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 51084344
5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 167942849
N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 47232987
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 51117220
ethyl 3-methyl-5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-2-carboxylate
CID 55755739
2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240889
N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 55901898
3-methyl-4-oxo-N-(5-pyridin-2-yl-4H-pyrazol-3-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 147344591
2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119237686
N-(1-benzyl-1,2,4-triazol-3-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 51120679

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 60506878) is 3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cn[nH]c2)oc2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is LNIVGDHKFPRFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-7-11-9(17)3-2-4-10(11)19-12(7)13(18)16-8-5-14-15-6-8/h5-6H,2-4H2,1H3,(H,14,15)(H,16,18).
What are the key properties of 3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 60506878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).