N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide

C18H16N4O3 — CID 1473832

IUPACN-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H16N4O3/c1-12-4-6-15(10-13(12)2)20-18(23)14-5-7-16(17(11-14)22(24)25)21-9-3-8-19-21/h3-11H,1-2H3,(H,20,23)
InChIKeyDIZPSQDTBTVPMP-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.65
Rot. Bonds4

About N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide

N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide (PubChem CID 1473832) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
PubChem CID1473832
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H16N4O3/c1-12-4-6-15(10-13(12)2)20-18(23)14-5-7-16(17(11-14)22(24)25)21-9-3-8-19-21/h3-11H,1-2H3,(H,20,23)
InChIKeyDIZPSQDTBTVPMP-UHFFFAOYSA-N
XLogP3.65
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3,4-dimethylphenyl)-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1084302
3-amino-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 101874840
4-amino-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 101874841
N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 118723779
N-(3,4-dimethylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747514
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide
CID 44819708
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 842455
4-nitro-1-methyl-N-[4-(piperidin-1-ylcarbonyl)phenyl]-1H-pyrazole-3-carboxamide
CID 1223865
N-[1-(4-chlorobenzyl)-1H-pyrazol-4-yl]-4-nitrobenzamide
CID 1225528
N-(2-ethylphenyl)-4-({4-nitro-1H-pyrazol-1-yl}methyl)benzamide
CID 1226002
N-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-3,5-dinitrobenzamide
CID 1747861
(2Z)-N,N-dimethyl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(phenylcarbonyl amino)prop-2-enamide
CID 1969340

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide (CID 1473832) is N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide is Cc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The InChIKey is DIZPSQDTBTVPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-4-6-15(10-13(12)2)20-18(23)14-5-7-16(17(11-14)22(24)25)21-9-3-8-19-21/h3-11H,1-2H3,(H,20,23).
What are the key properties of N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide has a molecular weight of 336.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-nitro-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 1473832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).