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

C24H26N4O5 — CID 67238305

IUPAC3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESCN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C24H26N4O5/c1-28(2)7-8-32-22-11-15(19-12-25-26-13-19)3-5-20(22)27-23(29)18-10-17-9-16(24(30)31)4-6-21(17)33-14-18/h3-6,9,11-13,18H,7-8,10,14H2,1-2H3,(H,25,26)(H,27,29)(H,30,31)
InChIKeyOBAWCJREXLJDOH-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.91
Rot. Bonds8

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

3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (PubChem CID 67238305) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
PubChem CID67238305
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESCN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C24H26N4O5/c1-28(2)7-8-32-22-11-15(19-12-25-26-13-19)3-5-20(22)27-23(29)18-10-17-9-16(24(30)31)4-6-21(17)33-14-18/h3-6,9,11-13,18H,7-8,10,14H2,1-2H3,(H,25,26)(H,27,29)(H,30,31)
InChIKeyOBAWCJREXLJDOH-UHFFFAOYSA-N
XLogP2.91
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N,6-N-dimethyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide
CID 58310640
3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide
CID 67237891
3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 58310877
6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310686
N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310681
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075809
(3S)-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566172
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310764
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310645
(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566310
N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075723
N-[3-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310770

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The IUPAC name of 3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (CID 67238305) is 3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The canonical SMILES for 3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The InChIKey is OBAWCJREXLJDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-28(2)7-8-32-22-11-15(19-12-25-26-13-19)3-5-20(22)27-23(29)18-10-17-9-16(24(30)31)4-6-21(17)33-14-18/h3-6,9,11-13,18H,7-8,10,14H2,1-2H3,(H,25,26)(H,27,29)(H,30,31).
What are the key properties of 3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid has a molecular weight of 450.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 67238305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).