N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide

C23H18N4O3 — CID 2091030

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O3/c28-23(18-10-7-13-21(14-18)27(29)30)24-15-19-16-26(20-11-5-2-6-12-20)25-22(19)17-8-3-1-4-9-17/h1-14,16H,15H2,(H,24,28)
InChIKeyAYYBTRKDSAFRLP-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.38
Rot. Bonds6

About N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide

N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide (PubChem CID 2091030) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide
PubChem CID2091030
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O3/c28-23(18-10-7-13-21(14-18)27(29)30)24-15-19-16-26(20-11-5-2-6-12-20)25-22(19)17-8-3-1-4-9-17/h1-14,16H,15H2,(H,24,28)
InChIKeyAYYBTRKDSAFRLP-UHFFFAOYSA-N
XLogP4.38
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.38
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-methylphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 3510494
1-{[3-(3-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}piperidine
CID 1288695
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-acetylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850362
N-allyl-1,5-diphenyl-1H-pyrazole-4-carboxamide
CID 3741646
N'-{[3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}isonicotinohydrazide
CID 9583955
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 842455
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-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide (CID 2091030) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide is O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The InChIKey is AYYBTRKDSAFRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-23(18-10-7-13-21(14-18)27(29)30)24-15-19-16-26(20-11-5-2-6-12-20)25-22(19)17-8-3-1-4-9-17/h1-14,16H,15H2,(H,24,28).
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide has a molecular weight of 398.42 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 2091030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).