N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide

C18H29N3O3S — CID 95860171

IUPACN-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NC1CCCCCCC1
InChIInChI=1S/C18H29N3O3S/c1-13-17(18(22)19-15-8-6-4-3-5-7-9-15)14(2)21(20-13)16-10-11-25(23,24)12-16/h15-16H,3-12H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyXWVKSXAWDYYGMK-INIZCTEOSA-N
MW367.52 g/mol
LogP2.70
Rot. Bonds3

About N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide

N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 95860171) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID95860171
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC NameN-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NC1CCCCCCC1
InChIInChI=1S/C18H29N3O3S/c1-13-17(18(22)19-15-8-6-4-3-5-7-9-15)14(2)21(20-13)16-10-11-25(23,24)12-16/h15-16H,3-12H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyXWVKSXAWDYYGMK-INIZCTEOSA-N
XLogP2.70
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclooctyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860170
N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95859471
N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390775
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide
CID 95859275
N-cycloheptyl-6-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26918577
N-cycloheptyl-6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26918578
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
CID 99807130
N-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461637
N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9352742

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide (CID 95860171) is N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is XWVKSXAWDYYGMK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-13-17(18(22)19-15-8-6-4-3-5-7-9-15)14(2)21(20-13)16-10-11-25(23,24)12-16/h15-16H,3-12H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide?
N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 367.52 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 95860171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).