1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide

C12H15N3OS2 — CID 18086697

IUPAC1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCSCc2cccs2)cn1
InChIInChI=1S/C12H15N3OS2/c1-15-8-10(7-14-15)12(16)13-4-6-17-9-11-3-2-5-18-11/h2-3,5,7-8H,4,6,9H2,1H3,(H,13,16)
InChIKeyCMKRZRZNNLWYNK-UHFFFAOYSA-N
MW281.41 g/mol
LogP2.14
Rot. Bonds6

About 1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide

1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide (PubChem CID 18086697) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide
PubChem CID18086697
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCSCc2cccs2)cn1
InChIInChI=1S/C12H15N3OS2/c1-15-8-10(7-14-15)12(16)13-4-6-17-9-11-3-2-5-18-11/h2-3,5,7-8H,4,6,9H2,1H3,(H,13,16)
InChIKeyCMKRZRZNNLWYNK-UHFFFAOYSA-N
XLogP2.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46684444
4-(methylsulfamoyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 17443070
N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 17408604
5-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 46516732
4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 9472075
5-methyl-3-phenyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
CID 9472032
3-piperidin-1-ylsulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46819848
2,5-dichloro-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46819854
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide
CID 9472061
N-[1-oxo-1-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]propan-2-yl]furan-3-carboxamide
CID 47051551
N-(2-methoxyethyl)-1-methylpyrazole-4-carboxamide
CID 19474676
N-[(1-methylpyrazol-4-yl)methyl]-2-thiophen-2-ylacetamide
CID 35524940

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide (CID 18086697) is 1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NCCSCc2cccs2)cn1.
What is the InChIKey of 1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide?
The InChIKey is CMKRZRZNNLWYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-15-8-10(7-14-15)12(16)13-4-6-17-9-11-3-2-5-18-11/h2-3,5,7-8H,4,6,9H2,1H3,(H,13,16).
What are the key properties of 1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide?
1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide has a molecular weight of 281.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 18086697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).