ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate

C13H21N3O4S — CID 99975776

IUPACethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
SMILESCCOC(=O)NCc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H21N3O4S/c1-4-20-13(17)14-7-12-9(2)15-16(10(12)3)11-5-6-21(18,19)8-11/h11H,4-8H2,1-3H3,(H,14,17)/t11-/m1/s1
InChIKeyHPWOPXWNESFZLI-LLVKDONJSA-N
MW315.40 g/mol
LogP1.11
Rot. Bonds4

About ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate

ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate (PubChem CID 99975776) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
PubChem CID99975776
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Nameethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
SMILESCCOC(=O)NCc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H21N3O4S/c1-4-20-13(17)14-7-12-9(2)15-16(10(12)3)11-5-6-21(18,19)8-11/h11H,4-8H2,1-3H3,(H,14,17)/t11-/m1/s1
InChIKeyHPWOPXWNESFZLI-LLVKDONJSA-N
XLogP1.11
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
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]cyclobutanamine
CID 62416706
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]prop-2-en-1-amine
CID 43406611
3-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 65034275
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 11935509
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium
CID 8994836
ethyl (E)-2-cyano-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 9340776

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate (CID 99975776) is ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate is CCOC(=O)NCc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate?
The InChIKey is HPWOPXWNESFZLI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-20-13(17)14-7-12-9(2)15-16(10(12)3)11-5-6-21(18,19)8-11/h11H,4-8H2,1-3H3,(H,14,17)/t11-/m1/s1.
What are the key properties of ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate?
ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate has a molecular weight of 315.40 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 99975776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).