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

C24H29N3O4 — CID 2078937

IUPAC[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C
InChIInChI=1S/C24H29N3O4/c1-6-7-13-22(29)31-15-21(28)20-14-16(2)26(17(20)3)23-18(4)25(5)27(24(23)30)19-11-9-8-10-12-19/h8-12,14H,6-7,13,15H2,1-5H3
InChIKeyBNYIWARHJFKXDS-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.81
Rot. Bonds8

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

[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate (PubChem CID 2078937) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate.

Molecular Properties

Compound Name[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate
PubChem CID2078937
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C
InChIInChI=1S/C24H29N3O4/c1-6-7-13-22(29)31-15-21(28)20-14-16(2)26(17(20)3)23-18(4)25(5)27(24(23)30)19-11-9-8-10-12-19/h8-12,14H,6-7,13,15H2,1-5H3
InChIKeyBNYIWARHJFKXDS-UHFFFAOYSA-N
XLogP3.81
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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] pentanoate?
The IUPAC name of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate (CID 2078937) is [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate.
What is the SMILES notation for [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate?
The canonical SMILES for [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate is CCCCC(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C.
What is the InChIKey of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate?
The InChIKey is BNYIWARHJFKXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-6-7-13-22(29)31-15-21(28)20-14-16(2)26(17(20)3)23-18(4)25(5)27(24(23)30)19-11-9-8-10-12-19/h8-12,14H,6-7,13,15H2,1-5H3.
What are the key properties of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate?
[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pentanoate has a molecular weight of 423.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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] pentanoate is sourced from PubChem (CID 2078937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).