N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide

C23H26N4O3 — CID 60549883

IUPACN,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide
SMILESCc1c(C(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H26N4O3/c1-17-20(13-9-14-22(17)27(29)30)23(28)26(2)15-8-4-7-12-19-16-21(25-24-19)18-10-5-3-6-11-18/h3,5-6,9-11,13-14,16H,4,7-8,12,15H2,1-2H3,(H,24,25)
InChIKeyXRMXXUFOELTZDA-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.78
Rot. Bonds9

About N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide

N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide (PubChem CID 60549883) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide.

Molecular Properties

Compound NameN,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide
PubChem CID60549883
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide
SMILESCc1c(C(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H26N4O3/c1-17-20(13-9-14-22(17)27(29)30)23(28)26(2)15-8-4-7-12-19-16-21(25-24-19)18-10-5-3-6-11-18/h3,5-6,9-11,13-14,16H,4,7-8,12,15H2,1-2H3,(H,24,25)
InChIKeyXRMXXUFOELTZDA-UHFFFAOYSA-N
XLogP4.78
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
CID 55970280
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
N,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide
CID 55959382
4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide
CID 52692671
4-amino-N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide;hydrochloride
CID 119737086
N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide
CID 55970274
N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55813861
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
2-(2-amino-2-oxoethoxy)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylbenzamide
CID 55977088
3-(2-methoxyphenyl)-N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]propanamide
CID 55960147
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55814053

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide?
The IUPAC name of N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide (CID 60549883) is N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide.
What is the SMILES notation for N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide?
The canonical SMILES for N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide is Cc1c(C(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)cccc1[N+](=O)[O-].
What is the InChIKey of N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide?
The InChIKey is XRMXXUFOELTZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-17-20(13-9-14-22(17)27(29)30)23(28)26(2)15-8-4-7-12-19-16-21(25-24-19)18-10-5-3-6-11-18/h3,5-6,9-11,13-14,16H,4,7-8,12,15H2,1-2H3,(H,24,25).
What are the key properties of N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide?
N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide has a molecular weight of 406.49 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide is sourced from PubChem (CID 60549883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).