[4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone

C24H28N4O3S — CID 127034072

IUPAC[4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc2c(c1)OC(C)(C)c1cnn(CCN3CCN(C(=O)c4cccs4)CC3)c1-2
InChIInChI=1S/C24H28N4O3S/c1-24(2)19-16-25-28(22(19)18-7-6-17(30-3)15-20(18)31-24)13-10-26-8-11-27(12-9-26)23(29)21-5-4-14-32-21/h4-7,14-16H,8-13H2,1-3H3
InChIKeyOMNFAFXJJUAYRX-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.71
Rot. Bonds5

About [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 127034072) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID127034072
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name[4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc2c(c1)OC(C)(C)c1cnn(CCN3CCN(C(=O)c4cccs4)CC3)c1-2
InChIInChI=1S/C24H28N4O3S/c1-24(2)19-16-25-28(22(19)18-7-6-17(30-3)15-20(18)31-24)13-10-26-8-11-27(12-9-26)23(29)21-5-4-14-32-21/h4-7,14-16H,8-13H2,1-3H3
InChIKeyOMNFAFXJJUAYRX-UHFFFAOYSA-N
XLogP3.71
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 127034072) is [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone is COc1ccc2c(c1)OC(C)(C)c1cnn(CCN3CCN(C(=O)c4cccs4)CC3)c1-2.
What is the InChIKey of [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is OMNFAFXJJUAYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-24(2)19-16-25-28(22(19)18-7-6-17(30-3)15-20(18)31-24)13-10-26-8-11-27(12-9-26)23(29)21-5-4-14-32-21/h4-7,14-16H,8-13H2,1-3H3.
What are the key properties of [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 452.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 127034072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).