3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde

C23H23N5O4 — CID 174731230

IUPAC3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde
SMILESC=CCC1C(=O)N(c2cnn(Cc3c(C)noc3C)c2)C(=O)N1Cc1cccc(C=O)c1
InChIInChI=1S/C23H23N5O4/c1-4-6-21-22(30)28(23(31)27(21)11-17-7-5-8-18(9-17)14-29)19-10-24-26(12-19)13-20-15(2)25-32-16(20)3/h4-5,7-10,12,14,21H,1,6,11,13H2,2-3H3
InChIKeyYTAZYSIYDVNJFT-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.26
Rot. Bonds8

About 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde

3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde (PubChem CID 174731230) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde
PubChem CID174731230
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde
SMILESC=CCC1C(=O)N(c2cnn(Cc3c(C)noc3C)c2)C(=O)N1Cc1cccc(C=O)c1
InChIInChI=1S/C23H23N5O4/c1-4-6-21-22(30)28(23(31)27(21)11-17-7-5-8-18(9-17)14-29)19-10-24-26(12-19)13-20-15(2)25-32-16(20)3/h4-5,7-10,12,14,21H,1,6,11,13H2,2-3H3
InChIKeyYTAZYSIYDVNJFT-UHFFFAOYSA-N
XLogP3.26
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde?
The IUPAC name of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde (CID 174731230) is 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde?
The canonical SMILES for 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde is C=CCC1C(=O)N(c2cnn(Cc3c(C)noc3C)c2)C(=O)N1Cc1cccc(C=O)c1.
What is the InChIKey of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde?
The InChIKey is YTAZYSIYDVNJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-4-6-21-22(30)28(23(31)27(21)11-17-7-5-8-18(9-17)14-29)19-10-24-26(12-19)13-20-15(2)25-32-16(20)3/h4-5,7-10,12,14,21H,1,6,11,13H2,2-3H3.
What are the key properties of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde?
3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde has a molecular weight of 433.47 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxo-5-prop-2-enylimidazolidin-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 174731230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).