3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid

C25H27N3O5 — CID 58310877

IUPAC3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESCN(C)CCOc1cc(-c2cn[nH]c2)ccc1CC(=O)C1COc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C25H27N3O5/c1-28(2)7-8-32-24-12-16(21-13-26-27-14-21)3-4-17(24)11-22(29)20-10-19-9-18(25(30)31)5-6-23(19)33-15-20/h3-6,9,12-14,20H,7-8,10-11,15H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyRCNVDBURGCTLIO-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.08
Rot. Bonds9

About 3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid

3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (PubChem CID 58310877) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
PubChem CID58310877
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESCN(C)CCOc1cc(-c2cn[nH]c2)ccc1CC(=O)C1COc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C25H27N3O5/c1-28(2)7-8-32-24-12-16(21-13-26-27-14-21)3-4-17(24)11-22(29)20-10-19-9-18(25(30)31)5-6-23(19)33-15-20/h3-6,9,12-14,20H,7-8,10-11,15H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyRCNVDBURGCTLIO-UHFFFAOYSA-N
XLogP3.08
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The IUPAC name of 3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (CID 58310877) is 3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The canonical SMILES for 3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is CN(C)CCOc1cc(-c2cn[nH]c2)ccc1CC(=O)C1COc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The InChIKey is RCNVDBURGCTLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-28(2)7-8-32-24-12-16(21-13-26-27-14-21)3-4-17(24)11-22(29)20-10-19-9-18(25(30)31)5-6-23(19)33-15-20/h3-6,9,12-14,20H,7-8,10-11,15H2,1-2H3,(H,26,27)(H,30,31).
What are the key properties of 3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 58310877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).