N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C17H18N6O3 — CID 19395788

IUPACN-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2cnn(Cc3ccccc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-12-17(23(25)26)13(2)22(20-12)11-16(24)19-15-8-18-21(10-15)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,24)
InChIKeyFCQKYYAXBSZSDQ-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.29
Rot. Bonds6

About N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19395788) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19395788
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC NameN-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2cnn(Cc3ccccc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-12-17(23(25)26)13(2)22(20-12)11-16(24)19-15-8-18-21(10-15)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,24)
InChIKeyFCQKYYAXBSZSDQ-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-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19410356
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide
CID 19515874
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32604098
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19529423
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19515876
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529260
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529960
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19403915
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19395536
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340103

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 19395788) is N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2cnn(Cc3ccccc3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is FCQKYYAXBSZSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-12-17(23(25)26)13(2)22(20-12)11-16(24)19-15-8-18-21(10-15)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,24).
What are the key properties of N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-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-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19395788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).