N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

C16H20N4O3 — CID 757109

IUPACN-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-12-16(20(22)23)13(2)19(18-12)10-6-9-15(21)17-11-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,17,21)
InChIKeyPBGBWPMRRHXGGR-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.50
Rot. Bonds7

About N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 757109) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID757109
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-12-16(20(22)23)13(2)19(18-12)10-6-9-15(21)17-11-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,17,21)
InChIKeyPBGBWPMRRHXGGR-UHFFFAOYSA-N
XLogP2.50
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.50
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

Ripazepam
CID 33474
N-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 1225817
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 1251996
N-benzyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1259173
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-isopropylphenyl)acetamide
CID 2235553
N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 2235753
2-(5-Methyl-3-nitro-pyrazol-1-yl)-N-(1-phenyl-ethyl)-acetamide
CID 2861112
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanehydrazide
CID 9665112
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-phenylethyl)butanamide
CID 16003819
1,5-dimethyl-N-(4-methylbenzyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 841163

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (CID 757109) is N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is Cc1nn(CCCC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is PBGBWPMRRHXGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12-16(20(22)23)13(2)19(18-12)10-6-9-15(21)17-11-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,17,21).
What are the key properties of N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide has a molecular weight of 316.36 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 757109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).