1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide

C18H31N3O3S — CID 95859275

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@@H](C)CCCC(C)C
InChIInChI=1S/C18H31N3O3S/c1-12(2)7-6-8-13(3)19-18(22)17-14(4)20-21(15(17)5)16-9-10-25(23,24)11-16/h12-13,16H,6-11H2,1-5H3,(H,19,22)/t13-,16+/m0/s1
InChIKeyYFZRNDBYRHUFTA-XJKSGUPXSA-N
MW369.53 g/mol
LogP2.80
Rot. Bonds7

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide (PubChem CID 95859275) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide
PubChem CID95859275
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@@H](C)CCCC(C)C
InChIInChI=1S/C18H31N3O3S/c1-12(2)7-6-8-13(3)19-18(22)17-14(4)20-21(15(17)5)16-9-10-25(23,24)11-16/h12-13,16H,6-11H2,1-5H3,(H,19,22)/t13-,16+/m0/s1
InChIKeyYFZRNDBYRHUFTA-XJKSGUPXSA-N
XLogP2.80
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.80
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-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860171
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-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 91639495
N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95859471
methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65296313
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 134035787
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
3-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 65034275
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 134707428

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide (CID 95859275) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@@H](C)CCCC(C)C.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide?
The InChIKey is YFZRNDBYRHUFTA-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-12(2)7-6-8-13(3)19-18(22)17-14(4)20-21(15(17)5)16-9-10-25(23,24)11-16/h12-13,16H,6-11H2,1-5H3,(H,19,22)/t13-,16+/m0/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide has a molecular weight of 369.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 95859275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).