N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

C17H18N6O3 — CID 19337549

IUPACN-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2cc(C)n(Cc3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-12-8-16(20-22(12)9-14-6-4-3-5-7-14)18-17(24)11-21-10-15(23(25)26)13(2)19-21/h3-8,10H,9,11H2,1-2H3,(H,18,20,24)
InChIKeyXQMNPKCWOYUKSV-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.29
Rot. Bonds6

About N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19337549) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19337549
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC NameN-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2cc(C)n(Cc3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-12-8-16(20-22(12)9-14-6-4-3-5-7-14)18-17(24)11-21-10-15(23(25)26)13(2)19-21/h3-8,10H,9,11H2,1-2H3,(H,18,20,24)
InChIKeyXQMNPKCWOYUKSV-UHFFFAOYSA-N
XLogP2.29
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.29
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-(1-benzyl-5-methylpyrazol-3-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19337548
1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502770
N-(1-benzyl-5-methylpyrazol-3-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19337412
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19404257
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522211
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
N-(1-benzyl-5-methylpyrazol-3-yl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19337554
3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498375
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea
CID 19403645
N-(2-chloro-5-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522188
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522101

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (CID 19337549) is N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2cc(C)n(Cc3ccccc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is XQMNPKCWOYUKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-12-8-16(20-22(12)9-14-6-4-3-5-7-14)18-17(24)11-21-10-15(23(25)26)13(2)19-21/h3-8,10H,9,11H2,1-2H3,(H,18,20,24).
What are the key properties of N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 354.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19337549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).