3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide

C21H18N4O5 — CID 55507364

IUPAC3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C21H18N4O5/c1-13-11-19(24(23-13)14-7-9-15(10-8-14)25(27)28)22-21(26)20-17(12-29-2)16-5-3-4-6-18(16)30-20/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyQMRMKVAMRRULGP-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.23
Rot. Bonds6

About 3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide

3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 55507364) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
PubChem CID55507364
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C21H18N4O5/c1-13-11-19(24(23-13)14-7-9-15(10-8-14)25(27)28)22-21(26)20-17(12-29-2)16-5-3-4-6-18(16)30-20/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyQMRMKVAMRRULGP-UHFFFAOYSA-N
XLogP4.23
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-N-(3-nitrophenyl)-1-benzofuran-2-carboxamide
CID 9070735
4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide
CID 55507308
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 55377948
2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]quinoline-4-carboxamide
CID 55507906
2-ethoxy-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520199
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(phenoxymethyl)benzamide
CID 55508215
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2-methylphenyl)acetamide
CID 55519581
N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 55727052
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 8531478
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55668470
ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
CID 55633271

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide (CID 55507364) is 3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide is COCc1c(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)oc2ccccc12.
What is the InChIKey of 3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is QMRMKVAMRRULGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-13-11-19(24(23-13)14-7-9-15(10-8-14)25(27)28)22-21(26)20-17(12-29-2)16-5-3-4-6-18(16)30-20/h3-11H,12H2,1-2H3,(H,22,26).
What are the key properties of 3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide?
3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55507364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).