N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide

C21H22N4O3 — CID 17499102

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C21H22N4O3/c1-14-18(10-7-11-20(14)25(27)28)21(26)22-12-19-15(2)23-24(16(19)3)13-17-8-5-4-6-9-17/h4-11H,12-13H2,1-3H3,(H,22,26)
InChIKeyFGFQZEAIRXLPFW-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.69
Rot. Bonds6

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide (PubChem CID 17499102) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide
PubChem CID17499102
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C21H22N4O3/c1-14-18(10-7-11-20(14)25(27)28)21(26)22-12-19-15(2)23-24(16(19)3)13-17-8-5-4-6-9-17/h4-11H,12-13H2,1-3H3,(H,22,26)
InChIKeyFGFQZEAIRXLPFW-UHFFFAOYSA-N
XLogP3.69
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.69
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-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide
CID 17393796
1-benzyl-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34463265
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 27870291
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 24532851
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 26540843
N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]-2-methylbenzamide
CID 8944660
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 43019372
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide (CID 17499102) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide?
The InChIKey is FGFQZEAIRXLPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-18(10-7-11-20(14)25(27)28)21(26)22-12-19-15(2)23-24(16(19)3)13-17-8-5-4-6-9-17/h4-11H,12-13H2,1-3H3,(H,22,26).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 378.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 17499102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).