[4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone

C17H22N4O2S — CID 138993865

IUPAC[4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone
SMILESCCn1nc(C)c(C(=O)N2CCN(C(=O)c3ccsc3)CC2)c1C
InChIInChI=1S/C17H22N4O2S/c1-4-21-13(3)15(12(2)18-21)17(23)20-8-6-19(7-9-20)16(22)14-5-10-24-11-14/h5,10-11H,4,6-9H2,1-3H3
InChIKeyAMFQDKVVZVASQS-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.18
Rot. Bonds3

About [4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone

[4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone (PubChem CID 138993865) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is [4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone
PubChem CID138993865
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name[4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone
SMILESCCn1nc(C)c(C(=O)N2CCN(C(=O)c3ccsc3)CC2)c1C
InChIInChI=1S/C17H22N4O2S/c1-4-21-13(3)15(12(2)18-21)17(23)20-8-6-19(7-9-20)16(22)14-5-10-24-11-14/h5,10-11H,4,6-9H2,1-3H3
InChIKeyAMFQDKVVZVASQS-UHFFFAOYSA-N
XLogP2.18
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone (CID 138993865) is [4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone is CCn1nc(C)c(C(=O)N2CCN(C(=O)c3ccsc3)CC2)c1C.
What is the InChIKey of [4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is AMFQDKVVZVASQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-4-21-13(3)15(12(2)18-21)17(23)20-8-6-19(7-9-20)16(22)14-5-10-24-11-14/h5,10-11H,4,6-9H2,1-3H3.
What are the key properties of [4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone?
[4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 346.46 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 138993865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).