N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C21H22N4O5 — CID 4865713

IUPACN-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C21H22N4O5/c1-13-20(25(27)28)14(2)24(23-13)12-15-7-5-6-8-17(15)21(26)22-18-11-16(29-3)9-10-19(18)30-4/h5-11H,12H2,1-4H3,(H,22,26)
InChIKeyPZINQSJJGRUBLR-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.73
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 4865713) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID4865713
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C21H22N4O5/c1-13-20(25(27)28)14(2)24(23-13)12-15-7-5-6-8-17(15)21(26)22-18-11-16(29-3)9-10-19(18)30-4/h5-11H,12H2,1-4H3,(H,22,26)
InChIKeyPZINQSJJGRUBLR-UHFFFAOYSA-N
XLogP3.73
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.73
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-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4865726
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide
CID 4865735
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130
N-(2,5-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 84601774
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
N-(2-butoxy-5-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 35362555
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 17380607
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxy-2-nitrophenyl)-2-methylpropanamide
CID 19562125
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(2-methoxyphenoxy)phenyl]acetamide
CID 42009753
2-[2-[(2,5-dimethoxyphenyl)carbamoyl]phenyl]benzoic acid
CID 1348361
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085161

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 4865713) is N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is COc1ccc(OC)c(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is PZINQSJJGRUBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-13-20(25(27)28)14(2)24(23-13)12-15-7-5-6-8-17(15)21(26)22-18-11-16(29-3)9-10-19(18)30-4/h5-11H,12H2,1-4H3,(H,22,26).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 410.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 4865713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).