4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide

C8H12BrN3OS — CID 19266193

IUPAC4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)NCCS)nn1C
InChIInChI=1S/C8H12BrN3OS/c1-5-6(9)7(11-12(5)2)8(13)10-3-4-14/h14H,3-4H2,1-2H3,(H,10,13)
InChIKeyIPODSCKXAXPJPA-UHFFFAOYSA-N
MW278.18 g/mol
LogP1.15
Rot. Bonds3

About 4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide

4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide (PubChem CID 19266193) has the molecular formula C8H12BrN3OS and a molecular weight of 278.18 g/mol. Its IUPAC name is 4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide
PubChem CID19266193
Molecular FormulaC8H12BrN3OS
Molecular Weight278.18 g/mol
Exact Mass276.99
IUPAC Name4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)NCCS)nn1C
InChIInChI=1S/C8H12BrN3OS/c1-5-6(9)7(11-12(5)2)8(13)10-3-4-14/h14H,3-4H2,1-2H3,(H,10,13)
InChIKeyIPODSCKXAXPJPA-UHFFFAOYSA-N
XLogP1.15
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide
CID 19266131
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266245
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266293
4-bromo-N-cycloheptyl-1,5-dimethylpyrazole-3-carboxamide
CID 19266124
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266143
1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 155123854
4-bromo-N-[1-(ethoxymethyl)pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266362
1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea
CID 22305897
4-bromo-N-(4-cyanophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 35591222
4-bromo-N-(2,4-dimethyl-6-oxo-1-pyridinyl)-1,5-dimethylpyrazole-3-carboxamide
CID 4774005
4-bromo-N-(4-fluoro-2-methylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 35591245
4-bromo-N-(2-carbamoylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 4111029

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide (CID 19266193) is 4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide is Cc1c(Br)c(C(=O)NCCS)nn1C.
What is the InChIKey of 4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide?
The InChIKey is IPODSCKXAXPJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3OS/c1-5-6(9)7(11-12(5)2)8(13)10-3-4-14/h14H,3-4H2,1-2H3,(H,10,13).
What are the key properties of 4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide?
4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide has a molecular weight of 278.18 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19266193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).