4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide

C20H21N5O5 — CID 9080748

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCC(=O)NCc3ccco3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O5/c1-13-19(25(28)29)14(2)24(23-13)12-15-5-7-16(8-6-15)20(27)22-11-18(26)21-10-17-4-3-9-30-17/h3-9H,10-12H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyQZVRFNQACKVUEJ-UHFFFAOYSA-N
MW411.42 g/mol
LogP2.10
Rot. Bonds8

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide (PubChem CID 9080748) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
PubChem CID9080748
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCC(=O)NCc3ccco3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O5/c1-13-19(25(28)29)14(2)24(23-13)12-15-5-7-16(8-6-15)20(27)22-11-18(26)21-10-17-4-3-9-30-17/h3-9H,10-12H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyQZVRFNQACKVUEJ-UHFFFAOYSA-N
XLogP2.10
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 24619905
N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 42018140
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9080292
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 9482200
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-ethyl-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 17395333
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55476393
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide (CID 9080748) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide is Cc1nn(Cc2ccc(C(=O)NCC(=O)NCc3ccco3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide?
The InChIKey is QZVRFNQACKVUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-13-19(25(28)29)14(2)24(23-13)12-15-5-7-16(8-6-15)20(27)22-11-18(26)21-10-17-4-3-9-30-17/h3-9H,10-12H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide has a molecular weight of 411.42 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 9080748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).