[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate

C24H23N3O4S — CID 2112496

IUPAC[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H23N3O4S/c1-15-13-19(20(28)14-31-24(30)21-11-8-12-32-21)16(2)26(15)22-17(3)25(4)27(23(22)29)18-9-6-5-7-10-18/h5-13H,14H2,1-4H3
InChIKeyDVMJAPRWDMJBST-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.99
Rot. Bonds6

About [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate

[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2112496) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2112496
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H23N3O4S/c1-15-13-19(20(28)14-31-24(30)21-11-8-12-32-21)16(2)26(15)22-17(3)25(4)27(23(22)29)18-9-6-5-7-10-18/h5-13H,14H2,1-4H3
InChIKeyDVMJAPRWDMJBST-UHFFFAOYSA-N
XLogP3.99
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate (CID 2112496) is [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate is Cc1cc(C(=O)COC(=O)c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is DVMJAPRWDMJBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-13-19(20(28)14-31-24(30)21-11-8-12-32-21)16(2)26(15)22-17(3)25(4)27(23(22)29)18-9-6-5-7-10-18/h5-13H,14H2,1-4H3.
What are the key properties of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2112496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).