1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone

C24H23N3O2S — CID 1345739

IUPAC1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C24H23N3O2S/c1-14-21(16(3)28)23(22(17(4)29)15(2)25-14)19-13-27(18-9-6-5-7-10-18)26-24(19)20-11-8-12-30-20/h5-13,23,25H,1-4H3
InChIKeyMKQNDVGQKOTNII-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.01
Rot. Bonds5

About 1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone

1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone (PubChem CID 1345739) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone
PubChem CID1345739
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C24H23N3O2S/c1-14-21(16(3)28)23(22(17(4)29)15(2)25-14)19-13-27(18-9-6-5-7-10-18)26-24(19)20-11-8-12-30-20/h5-13,23,25H,1-4H3
InChIKeyMKQNDVGQKOTNII-UHFFFAOYSA-N
XLogP5.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone?
The IUPAC name of 1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone (CID 1345739) is 1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone.
What is the SMILES notation for 1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone?
The canonical SMILES for 1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone is CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone?
The InChIKey is MKQNDVGQKOTNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-14-21(16(3)28)23(22(17(4)29)15(2)25-14)19-13-27(18-9-6-5-7-10-18)26-24(19)20-11-8-12-30-20/h5-13,23,25H,1-4H3.
What are the key properties of 1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone?
1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone has a molecular weight of 417.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridin-3-yl]ethanone is sourced from PubChem (CID 1345739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).