1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide

C10H9BrF3N5S — CID 54260500

IUPAC1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1-c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C10H9BrF3N5S/c1-4-5(8(15)20)3-16-19(4)9-6(11)7(10(12,13)14)18(2)17-9/h3H,1-2H3,(H2,15,20)
InChIKeyRDDWCVIINUXXKH-UHFFFAOYSA-N
MW368.18 g/mol
LogP2.33
Rot. Bonds2

About 1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide

1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide (PubChem CID 54260500) has the molecular formula C10H9BrF3N5S and a molecular weight of 368.18 g/mol. Its IUPAC name is 1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide
PubChem CID54260500
Molecular FormulaC10H9BrF3N5S
Molecular Weight368.18 g/mol
Exact Mass366.97
IUPAC Name1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1-c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C10H9BrF3N5S/c1-4-5(8(15)20)3-16-19(4)9-6(11)7(10(12,13)14)18(2)17-9/h3H,1-2H3,(H2,15,20)
InChIKeyRDDWCVIINUXXKH-UHFFFAOYSA-N
XLogP2.33
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 52.33
H-Bond Donors ≤ 51
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 1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
The IUPAC name of 1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide (CID 54260500) is 1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
The canonical SMILES for 1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide is Cc1c(C(N)=S)cnn1-c1nn(C)c(C(F)(F)F)c1Br.
What is the InChIKey of 1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
The InChIKey is RDDWCVIINUXXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N5S/c1-4-5(8(15)20)3-16-19(4)9-6(11)7(10(12,13)14)18(2)17-9/h3H,1-2H3,(H2,15,20).
What are the key properties of 1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide?
1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide has a molecular weight of 368.18 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 54260500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).