N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C17H26N4O5S — CID 9453915

IUPACN-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1nn(CC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O5S/c1-12-17(21(23)24)13(2)19(18-12)10-16(22)20(14-6-4-3-5-7-14)15-8-9-27(25,26)11-15/h14-15H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyURYZPHVOUNTHMD-HNNXBMFYSA-N
MW398.49 g/mol
LogP1.76
Rot. Bonds5

About N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 9453915) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID9453915
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1nn(CC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O5S/c1-12-17(21(23)24)13(2)19(18-12)10-16(22)20(14-6-4-3-5-7-14)15-8-9-27(25,26)11-15/h14-15H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyURYZPHVOUNTHMD-HNNXBMFYSA-N
XLogP1.76
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.76
H-Bond Donors ≤ 50
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-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40691216
N-cyclopentyl-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40855209
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 109400038
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8852227
2-(4-acetylpiperazin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55353747
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655946
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119919657
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55390306
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate
CID 78877767
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(triazol-1-yl)acetamide
CID 164640200
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 51914299

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 9453915) is N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cc1nn(CC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is URYZPHVOUNTHMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-12-17(21(23)24)13(2)19(18-12)10-16(22)20(14-6-4-3-5-7-14)15-8-9-27(25,26)11-15/h14-15H,3-11H2,1-2H3/t15-/m0/s1.
What are the key properties of N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 9453915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).