N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide

C23H22N6O3 — CID 19282420

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C23H22N6O3/c1-16-22(17(2)28(26-16)20-6-4-3-5-7-20)13-24-23(30)19-10-8-18(9-11-19)14-27-15-21(12-25-27)29(31)32/h3-12,15H,13-14H2,1-2H3,(H,24,30)
InChIKeyYKVUWYQBQNFVTB-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.57
Rot. Bonds7

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 19282420) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID19282420
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C23H22N6O3/c1-16-22(17(2)28(26-16)20-6-4-3-5-7-20)13-24-23(30)19-10-8-18(9-11-19)14-27-15-21(12-25-27)29(31)32/h3-12,15H,13-14H2,1-2H3,(H,24,30)
InChIKeyYKVUWYQBQNFVTB-UHFFFAOYSA-N
XLogP3.57
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.57
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-[(4-methylphenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1017880
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 134013897
3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
CID 19282558
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19282557
ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 46613025
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24549001
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 25106305
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19322693
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(dimethylsulfamoyl)benzamide
CID 4825742
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxy-4-methylbenzamide
CID 8531518
5,6-dichloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 134013910
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19459474

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide (CID 19282420) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is YKVUWYQBQNFVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-16-22(17(2)28(26-16)20-6-4-3-5-7-20)13-24-23(30)19-10-8-18(9-11-19)14-27-15-21(12-25-27)29(31)32/h3-12,15H,13-14H2,1-2H3,(H,24,30).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 430.47 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19282420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).