5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide

C13H15N3O2S — CID 63750941

IUPAC5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Oc2ccc(CO)cc2)c1C(N)=S
InChIInChI=1S/C13H15N3O2S/c1-8-11(12(14)19)13(16(2)15-8)18-10-5-3-9(7-17)4-6-10/h3-6,17H,7H2,1-2H3,(H2,14,19)
InChIKeyBUTFAVQPRTUTLN-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.65
Rot. Bonds4

About 5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide

5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63750941) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63750941
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Oc2ccc(CO)cc2)c1C(N)=S
InChIInChI=1S/C13H15N3O2S/c1-8-11(12(14)19)13(16(2)15-8)18-10-5-3-9(7-17)4-6-10/h3-6,17H,7H2,1-2H3,(H2,14,19)
InChIKeyBUTFAVQPRTUTLN-UHFFFAOYSA-N
XLogP1.65
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide (CID 63750941) is 5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(Oc2ccc(CO)cc2)c1C(N)=S.
What is the InChIKey of 5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is BUTFAVQPRTUTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-11(12(14)19)13(16(2)15-8)18-10-5-3-9(7-17)4-6-10/h3-6,17H,7H2,1-2H3,(H2,14,19).
What are the key properties of 5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide?
5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 277.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63750941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).