1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide

C11H17N3O2S — CID 55242116

IUPAC1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(OCC2CCCO2)c1C(N)=S
InChIInChI=1S/C11H17N3O2S/c1-7-9(10(12)17)11(14(2)13-7)16-6-8-4-3-5-15-8/h8H,3-6H2,1-2H3,(H2,12,17)
InChIKeyFOESAWWLELJODB-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.92
Rot. Bonds4

About 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide

1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide (PubChem CID 55242116) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide
PubChem CID55242116
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(OCC2CCCO2)c1C(N)=S
InChIInChI=1S/C11H17N3O2S/c1-7-9(10(12)17)11(14(2)13-7)16-6-8-4-3-5-15-8/h8H,3-6H2,1-2H3,(H2,12,17)
InChIKeyFOESAWWLELJODB-UHFFFAOYSA-N
XLogP0.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile
CID 63751653
5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 114157476
5-methoxy-1,3-dimethylpyrazole-4-carbothioamide
CID 63756722
1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide
CID 63758793
5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 82004264
1,3-dimethyl-5-(oxan-2-ylmethoxy)-N-[(3-phenylcyclobutyl)methyl]pyrazole-4-carboxamide
CID 126798605
N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide
CID 126805531
6-(oxolan-2-ylmethoxy)pyridine-3-carbothioamide
CID 24702377
O-(oxolan-2-ylmethyl) ethanethioate
CID 91101390
N-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide
CID 166342658
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 124575654
4-(oxolan-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)butan-1-one
CID 105107024

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide (CID 55242116) is 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide is Cc1nn(C)c(OCC2CCCO2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide?
The InChIKey is FOESAWWLELJODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-7-9(10(12)17)11(14(2)13-7)16-6-8-4-3-5-15-8/h8H,3-6H2,1-2H3,(H2,12,17).
What are the key properties of 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide has a molecular weight of 255.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide is sourced from PubChem (CID 55242116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).