(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid

C12H13N3O3 — CID 122240811

IUPAC(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1noc(C)c1Cn1cc(/C=C/C(=O)O)cn1
InChIInChI=1S/C12H13N3O3/c1-8-11(9(2)18-14-8)7-15-6-10(5-13-15)3-4-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyWYXGBALAZFLPHM-ONEGZZNKSA-N
MW247.25 g/mol
LogP1.63
Rot. Bonds4

About (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 122240811) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid
PubChem CID122240811
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1noc(C)c1Cn1cc(/C=C/C(=O)O)cn1
InChIInChI=1S/C12H13N3O3/c1-8-11(9(2)18-14-8)7-15-6-10(5-13-15)3-4-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyWYXGBALAZFLPHM-ONEGZZNKSA-N
XLogP1.63
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethenylpyrazol-1-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 122240819
(Z)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97305645
(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150689
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 94135480
3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole
CID 71981003
(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid
CID 122241003
1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea
CID 57422492
2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde
CID 174600854
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-methylbenzamide
CID 58409595
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-hydroxybenzamide
CID 155567505
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]cyclohexanecarboxamide
CID 57422291
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine
CID 122240825

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid (CID 122240811) is (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid is Cc1noc(C)c1Cn1cc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is WYXGBALAZFLPHM-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-11(9(2)18-14-8)7-15-6-10(5-13-15)3-4-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 122240811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).