5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid

C22H23N5O7 — CID 68548605

IUPAC5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3cc(C(=O)O)cc(C(=O)O)c3)N=C2NC(=O)NC)o1
InChIInChI=1S/C22H23N5O7/c1-4-26(5-2)17-7-6-15(34-17)11-16-18(24-22(33)23-3)25-27(19(16)28)14-9-12(20(29)30)8-13(10-14)21(31)32/h6-11H,4-5H2,1-3H3,(H,29,30)(H,31,32)(H2,23,24,25,33)
InChIKeyYGNFBWVQYLXUFU-UHFFFAOYSA-N
MW469.45 g/mol
LogP2.19
Rot. Bonds7

About 5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 68548605) has the molecular formula C22H23N5O7 and a molecular weight of 469.45 g/mol. Its IUPAC name is 5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID68548605
Molecular FormulaC22H23N5O7
Molecular Weight469.45 g/mol
Exact Mass469.16
IUPAC Name5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3cc(C(=O)O)cc(C(=O)O)c3)N=C2NC(=O)NC)o1
InChIInChI=1S/C22H23N5O7/c1-4-26(5-2)17-7-6-15(34-17)11-16-18(24-22(33)23-3)25-27(19(16)28)14-9-12(20(29)30)8-13(10-14)21(31)32/h6-11H,4-5H2,1-3H3,(H,29,30)(H,31,32)(H2,23,24,25,33)
InChIKeyYGNFBWVQYLXUFU-UHFFFAOYSA-N
XLogP2.19
TPSA164.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(diethylamino)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 91988886
4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 59952825
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1281228
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1368822
4-[(4E)-4-[[5-(2-ethyl-1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1265935
5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71437328
5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 131852984
(5Z)-1-(4-chlorophenyl)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1367515
4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71063455
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 40852729

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 68548605) is 5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid is CCN(CC)c1ccc(C=C2C(=O)N(c3cc(C(=O)O)cc(C(=O)O)c3)N=C2NC(=O)NC)o1.
What is the InChIKey of 5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is YGNFBWVQYLXUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O7/c1-4-26(5-2)17-7-6-15(34-17)11-16-18(24-22(33)23-3)25-27(19(16)28)14-9-12(20(29)30)8-13(10-14)21(31)32/h6-11H,4-5H2,1-3H3,(H,29,30)(H,31,32)(H2,23,24,25,33).
What are the key properties of 5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 469.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[5-(diethylamino)furan-2-yl]methylidene]-3-(methylcarbamoylamino)-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 68548605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).