2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate

C23H30N4O5S — CID 137003148

IUPAC2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate
SMILESCCS(=O)(=O)c1cc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)[nH]2)ccc1CO
InChIInChI=1S/C23H30N4O5S/c1-5-33(30,31)22-13-17(6-7-18(22)15-28)19-8-9-20(24-19)21-12-16(2)25-27(21)14-23(29)32-11-10-26(3)4/h6-9,12-13,24,28H,5,10-11,14-15H2,1-4H3
InChIKeyVBAYISSBLLSUFV-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.24
Rot. Bonds10

About 2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate

2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate (PubChem CID 137003148) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate
PubChem CID137003148
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate
SMILESCCS(=O)(=O)c1cc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)[nH]2)ccc1CO
InChIInChI=1S/C23H30N4O5S/c1-5-33(30,31)22-13-17(6-7-18(22)15-28)19-8-9-20(24-19)21-12-16(2)25-27(21)14-23(29)32-11-10-26(3)4/h6-9,12-13,24,28H,5,10-11,14-15H2,1-4H3
InChIKeyVBAYISSBLLSUFV-UHFFFAOYSA-N
XLogP2.24
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate (CID 137003148) is 2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate is CCS(=O)(=O)c1cc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)[nH]2)ccc1CO.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate?
The InChIKey is VBAYISSBLLSUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-5-33(30,31)22-13-17(6-7-18(22)15-28)19-8-9-20(24-19)21-12-16(2)25-27(21)14-23(29)32-11-10-26(3)4/h6-9,12-13,24,28H,5,10-11,14-15H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate?
2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate has a molecular weight of 474.58 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[5-[5-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate is sourced from PubChem (CID 137003148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).