4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide

C22H28N4O4 — CID 99810174

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide
SMILESCc1nn(Cc2ccc(C(=O)N(C)[C@@H]3[C@H]4CCO[C@@H]4C3(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4/c1-13-18(26(28)29)14(2)25(23-13)12-15-6-8-16(9-7-15)21(27)24(5)19-17-10-11-30-20(17)22(19,3)4/h6-9,17,19-20H,10-12H2,1-5H3/t17-,19-,20+/m1/s1
InChIKeyLQAKGEDGRHSJJF-RLLQIKCJSA-N
MW412.49 g/mol
LogP3.34
Rot. Bonds5

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide (PubChem CID 99810174) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide
PubChem CID99810174
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide
SMILESCc1nn(Cc2ccc(C(=O)N(C)[C@@H]3[C@H]4CCO[C@@H]4C3(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4/c1-13-18(26(28)29)14(2)25(23-13)12-15-6-8-16(9-7-15)21(27)24(5)19-17-10-11-30-20(17)22(19,3)4/h6-9,17,19-20H,10-12H2,1-5H3/t17-,19-,20+/m1/s1
InChIKeyLQAKGEDGRHSJJF-RLLQIKCJSA-N
XLogP3.34
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
N-[[1-(dimethylamino)cycloheptyl]methyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 33262857
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
[2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 55948018
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 17414742
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 43030900
(3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 47589947
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 9225577
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 55958656
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide (CID 99810174) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide is Cc1nn(Cc2ccc(C(=O)N(C)[C@@H]3[C@H]4CCO[C@@H]4C3(C)C)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide?
The InChIKey is LQAKGEDGRHSJJF-RLLQIKCJSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-13-18(26(28)29)14(2)25(23-13)12-15-6-8-16(9-7-15)21(27)24(5)19-17-10-11-30-20(17)22(19,3)4/h6-9,17,19-20H,10-12H2,1-5H3/t17-,19-,20+/m1/s1.
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide has a molecular weight of 412.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide is sourced from PubChem (CID 99810174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).