[(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C12H15N3O2 — CID 7792742

IUPAC[(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)O[C@H](C)C#N
InChIInChI=1S/C12H15N3O2/c1-8(7-13)17-12(16)6-5-11-9(2)14-15(4)10(11)3/h5-6,8H,1-4H3/b6-5+/t8-/m1/s1
InChIKeyKXZSDHQXQDXLMB-HQZHTGGTSA-N
MW233.27 g/mol
LogP1.51
Rot. Bonds3

About [(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 7792742) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID7792742
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name[(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)O[C@H](C)C#N
InChIInChI=1S/C12H15N3O2/c1-8(7-13)17-12(16)6-5-11-9(2)14-15(4)10(11)3/h5-6,8H,1-4H3/b6-5+/t8-/m1/s1
InChIKeyKXZSDHQXQDXLMB-HQZHTGGTSA-N
XLogP1.51
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792682
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8957185
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 135777656
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8957244
[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792455
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7913819
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792777
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792764
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792474
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830519
ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7792785

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 7792742) is [(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(C)c1/C=C/C(=O)O[C@H](C)C#N.
What is the InChIKey of [(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is KXZSDHQXQDXLMB-HQZHTGGTSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8(7-13)17-12(16)6-5-11-9(2)14-15(4)10(11)3/h5-6,8H,1-4H3/b6-5+/t8-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7792742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).