(1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate

C11H17N3O4S — CID 66125465

IUPAC(1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCn1nc(C)c(N)c1C(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S/c1-3-14-10(9(12)7(2)13-14)11(15)18-8-4-5-19(16,17)6-8/h8H,3-6,12H2,1-2H3
InChIKeyNLMJRTRTPIKFSI-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.14
Rot. Bonds3

About (1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate

(1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate (PubChem CID 66125465) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
PubChem CID66125465
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name(1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCn1nc(C)c(N)c1C(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S/c1-3-14-10(9(12)7(2)13-14)11(15)18-8-4-5-19(16,17)6-8/h8H,3-6,12H2,1-2H3
InChIKeyNLMJRTRTPIKFSI-UHFFFAOYSA-N
XLogP0.14
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cycloheptyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66124109
oxan-4-yl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66125269
oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66124690
5-N-(1,1-dioxothiolan-3-yl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66011811
(1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate
CID 61320542
4-methylpentan-2-yl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66125657
[2-(methylamino)-2-oxoethyl] 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66124701
4-amino-N-cyclobutyl-1-ethyl-3-methylpyrazole-5-carboxamide
CID 66124672
(1-amino-1-oxobutan-2-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66125280
4-amino-N-(1-cyclopropylpropan-2-yl)-1-ethyl-3-methylpyrazole-5-carboxamide
CID 66123131
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate (CID 66125465) is (1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate is CCn1nc(C)c(N)c1C(=O)OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
The InChIKey is NLMJRTRTPIKFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-14-10(9(12)7(2)13-14)11(15)18-8-4-5-19(16,17)6-8/h8H,3-6,12H2,1-2H3.
What are the key properties of (1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
(1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66125465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).