1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone

C11H12N2OS — CID 102802696

IUPAC1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone
SMILESCc1nn(C)cc1C(=O)Cc1cccs1
InChIInChI=1S/C11H12N2OS/c1-8-10(7-13(2)12-8)11(14)6-9-4-3-5-15-9/h3-5,7H,6H2,1-2H3
InChIKeyNMBKXQJQNCYBIG-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.22
Rot. Bonds3

About 1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone

1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone (PubChem CID 102802696) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone
PubChem CID102802696
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone
SMILESCc1nn(C)cc1C(=O)Cc1cccs1
InChIInChI=1S/C11H12N2OS/c1-8-10(7-13(2)12-8)11(14)6-9-4-3-5-15-9/h3-5,7H,6H2,1-2H3
InChIKeyNMBKXQJQNCYBIG-UHFFFAOYSA-N
XLogP2.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylfuran-3-yl)-2-thiophen-2-ylethanone
CID 131207475
1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanol
CID 83091790
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine;hydrochloride
CID 126967664
1-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanone
CID 102802826
3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 102801630
4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
CID 83091303
N-(1,3-dimethylpyrazol-4-yl)-4-thiophen-2-ylbutanamide
CID 134698261
2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802701
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063008
2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703
1-(6-methyl-2-pyridinyl)-2-thiophen-2-ylethanone
CID 63554522
1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102802687

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone (CID 102802696) is 1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone is Cc1nn(C)cc1C(=O)Cc1cccs1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone?
The InChIKey is NMBKXQJQNCYBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-10(7-13(2)12-8)11(14)6-9-4-3-5-15-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone?
1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone has a molecular weight of 220.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 102802696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).