1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid

C20H19N3O5 — CID 19406103

IUPAC1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid
SMILESC=CCc1ccccc1OCc1ccc(C(=O)Nc2cnn(C)c2C(=O)O)o1
InChIInChI=1S/C20H19N3O5/c1-3-6-13-7-4-5-8-16(13)27-12-14-9-10-17(28-14)19(24)22-15-11-21-23(2)18(15)20(25)26/h3-5,7-11H,1,6,12H2,2H3,(H,22,24)(H,25,26)
InChIKeyDYMGYGKLQVGFCO-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.27
Rot. Bonds8

About 1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid

1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid (PubChem CID 19406103) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid
PubChem CID19406103
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid
SMILESC=CCc1ccccc1OCc1ccc(C(=O)Nc2cnn(C)c2C(=O)O)o1
InChIInChI=1S/C20H19N3O5/c1-3-6-13-7-4-5-8-16(13)27-12-14-9-10-17(28-14)19(24)22-15-11-21-23(2)18(15)20(25)26/h3-5,7-11H,1,6,12H2,2H3,(H,22,24)(H,25,26)
InChIKeyDYMGYGKLQVGFCO-UHFFFAOYSA-N
XLogP3.27
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406021
1-methyl-4-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]pyrazole-5-carboxylic acid
CID 19405995
N-phenyl-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448799
N-[(2-methylpyrazol-3-yl)methyl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19292580
N-[(1-methylpyrazol-4-yl)methyl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19292377
N-(1-benzylpyrazol-3-yl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19286216
N-(3-methoxyphenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448770
1-ethyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398445
N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19294282
N-[3-(5-methylpyrazol-1-yl)propyl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19327822
N-(4-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448726
N-(1-phenylpropyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448810

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid (CID 19406103) is 1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid is C=CCc1ccccc1OCc1ccc(C(=O)Nc2cnn(C)c2C(=O)O)o1.
What is the InChIKey of 1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid?
The InChIKey is DYMGYGKLQVGFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-3-6-13-7-4-5-8-16(13)27-12-14-9-10-17(28-14)19(24)22-15-11-21-23(2)18(15)20(25)26/h3-5,7-11H,1,6,12H2,2H3,(H,22,24)(H,25,26).
What are the key properties of 1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid?
1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid is sourced from PubChem (CID 19406103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).