(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate

C18H16ClN3O3 — CID 8954724

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1cc(COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)no1
InChIInChI=1S/C18H16ClN3O3/c1-12-10-14(21-25-12)11-24-17(23)9-8-16-13(2)20-22(18(16)19)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3/b9-8+
InChIKeyGVHMMRQJDOFWEF-CMDGGOBGSA-N
MW357.80 g/mol
LogP3.89
Rot. Bonds5

About (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate

(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 8954724) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID8954724
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1cc(COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)no1
InChIInChI=1S/C18H16ClN3O3/c1-12-10-14(21-25-12)11-24-17(23)9-8-16-13(2)20-22(18(16)19)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3/b9-8+
InChIKeyGVHMMRQJDOFWEF-CMDGGOBGSA-N
XLogP3.89
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7629091
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CID 46821587
(2-morpholin-4-yl-2-oxoethyl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
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[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583271
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583106
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583384
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583298
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796434
2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 166209968
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796400

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 8954724) is (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1cc(COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is GVHMMRQJDOFWEF-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-12-10-14(21-25-12)11-24-17(23)9-8-16-13(2)20-22(18(16)19)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3/b9-8+.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 357.80 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 8954724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).