[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone

C13H15BrN2O2S — CID 115806034

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1cc(C)c(C)s1
InChIInChI=1S/C13H15BrN2O2S/c1-8-6-11(19-9(8)2)13(17)12-10(14)7-15-16(12)4-5-18-3/h6-7H,4-5H2,1-3H3
InChIKeyBULRBIKMIRMRIJ-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.20
Rot. Bonds5

About [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone (PubChem CID 115806034) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone
PubChem CID115806034
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1cc(C)c(C)s1
InChIInChI=1S/C13H15BrN2O2S/c1-8-6-11(19-9(8)2)13(17)12-10(14)7-15-16(12)4-5-18-3/h6-7H,4-5H2,1-3H3
InChIKeyBULRBIKMIRMRIJ-UHFFFAOYSA-N
XLogP3.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 115806108
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,5-dimethylphenyl)methanone
CID 115805999
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone
CID 105131103
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone
CID 115806182
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
CID 115806110
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115806088
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 105131081
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308
(4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114671126
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(6-methyl-2-pyridinyl)methanone
CID 114640120
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 115805956

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone (CID 115806034) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone is COCCn1ncc(Br)c1C(=O)c1cc(C)c(C)s1.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The InChIKey is BULRBIKMIRMRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-8-6-11(19-9(8)2)13(17)12-10(14)7-15-16(12)4-5-18-3/h6-7H,4-5H2,1-3H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone has a molecular weight of 343.25 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone is sourced from PubChem (CID 115806034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).