ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate

C11H17N3O4S — CID 99976088

IUPACethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
SMILESCCOC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S/c1-3-18-11(15)12-10-6-8(2)13-14(10)9-4-5-19(16,17)7-9/h6,9H,3-5,7H2,1-2H3,(H,12,15)/t9-/m1/s1
InChIKeySHKFBVWNGCMYIT-SECBINFHSA-N
MW287.34 g/mol
LogP1.12
Rot. Bonds3

About ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate

ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 99976088) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
PubChem CID99976088
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Nameethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
SMILESCCOC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S/c1-3-18-11(15)12-10-6-8(2)13-14(10)9-4-5-19(16,17)7-9/h6,9H,3-5,7H2,1-2H3,(H,12,15)/t9-/m1/s1
InChIKeySHKFBVWNGCMYIT-SECBINFHSA-N
XLogP1.12
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 51194492
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18292356
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 60500154
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,3-thiazole-4-carboxamide
CID 63049746
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 55468653
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
CID 95859500

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate (CID 99976088) is ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate is CCOC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is SHKFBVWNGCMYIT-SECBINFHSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-18-11(15)12-10-6-8(2)13-14(10)9-4-5-19(16,17)7-9/h6,9H,3-5,7H2,1-2H3,(H,12,15)/t9-/m1/s1.
What are the key properties of ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate?
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 287.34 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 99976088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).