1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide

C12H21N3OS — CID 63758804

IUPAC1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(OC(C)CC(C)C)c1C(N)=S
InChIInChI=1S/C12H21N3OS/c1-7(2)6-8(3)16-12-10(11(13)17)9(4)14-15(12)5/h7-8H,6H2,1-5H3,(H2,13,17)
InChIKeyGNXGAXFGYAWFEL-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.18
Rot. Bonds5

About 1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide

1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide (PubChem CID 63758804) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide
PubChem CID63758804
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(OC(C)CC(C)C)c1C(N)=S
InChIInChI=1S/C12H21N3OS/c1-7(2)6-8(3)16-12-10(11(13)17)9(4)14-15(12)5/h7-8H,6H2,1-5H3,(H2,13,17)
InChIKeyGNXGAXFGYAWFEL-UHFFFAOYSA-N
XLogP2.18
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide
CID 66277617
5-methoxy-1,3-dimethylpyrazole-4-carbothioamide
CID 63756722
5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 82004264
1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide
CID 63758793
5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63758810
5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide
CID 61097071
5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 114157476
5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide
CID 63750941
1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide
CID 63753156
5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 82951085
5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63750938
5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757074

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide (CID 63758804) is 1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide is Cc1nn(C)c(OC(C)CC(C)C)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide?
The InChIKey is GNXGAXFGYAWFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-7(2)6-8(3)16-12-10(11(13)17)9(4)14-15(12)5/h7-8H,6H2,1-5H3,(H2,13,17).
What are the key properties of 1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide has a molecular weight of 255.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide is sourced from PubChem (CID 63758804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).