N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide

C17H13N5O5 — CID 5183063

IUPACN-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C17H13N5O5/c23-17(19-14-5-7-15(8-6-14)21(24)25)13-3-1-12(2-4-13)10-20-11-16(9-18-20)22(26)27/h1-9,11H,10H2,(H,19,23)
InChIKeyCORAKISRXYSJAR-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.00
Rot. Bonds6

About N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide

N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 5183063) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID5183063
Molecular FormulaC17H13N5O5
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC NameN-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C17H13N5O5/c23-17(19-14-5-7-15(8-6-14)21(24)25)13-3-1-12(2-4-13)10-20-11-16(9-18-20)22(26)27/h1-9,11H,10H2,(H,19,23)
InChIKeyCORAKISRXYSJAR-UHFFFAOYSA-N
XLogP3.00
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.00
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

N-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
1-methyl-N-(2-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 920251
1-[(2-methylphenyl)carbonyl]-4-nitro-1H-pyrazole
CID 674641
1-benzoyl-4-nitro-1H-pyrazole
CID 674651
2-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 712435
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-(2,6-dichlorobenzyl)-1H-pyrazol-4-yl]-4-nitrobenzamide
CID 1225458
N-[1-(4-chlorobenzyl)-1H-pyrazol-4-yl]-4-nitrobenzamide
CID 1225528
1-ethyl-4-nitro-N-[4-(1-piperidinylcarbonyl)phenyl]-1H-pyrazole-5-carboxamide
CID 1225551
N-(2-ethylphenyl)-4-({4-nitro-1H-pyrazol-1-yl}methyl)benzamide
CID 1226002
(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-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide (CID 5183063) is N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is CORAKISRXYSJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5/c23-17(19-14-5-7-15(8-6-14)21(24)25)13-3-1-12(2-4-13)10-20-11-16(9-18-20)22(26)27/h1-9,11H,10H2,(H,19,23).
What are the key properties of N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 367.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 5183063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).