(E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid

C16H19N3O2 — CID 80638044

IUPAC(E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCCc1c(C)nn(-c2ncc(/C=C/C(=O)O)cc2C)c1C
InChIInChI=1S/C16H19N3O2/c1-5-14-11(3)18-19(12(14)4)16-10(2)8-13(9-17-16)6-7-15(20)21/h6-9H,5H2,1-4H3,(H,20,21)/b7-6+
InChIKeyYVINJTMLPPUAMS-VOTSOKGWSA-N
MW285.35 g/mol
LogP2.85
Rot. Bonds4

About (E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 80638044) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID80638044
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCCc1c(C)nn(-c2ncc(/C=C/C(=O)O)cc2C)c1C
InChIInChI=1S/C16H19N3O2/c1-5-14-11(3)18-19(12(14)4)16-10(2)8-13(9-17-16)6-7-15(20)21/h6-9H,5H2,1-4H3,(H,20,21)/b7-6+
InChIKeyYVINJTMLPPUAMS-VOTSOKGWSA-N
XLogP2.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 80638044) is (E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is CCc1c(C)nn(-c2ncc(/C=C/C(=O)O)cc2C)c1C.
What is the InChIKey of (E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is YVINJTMLPPUAMS-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-5-14-11(3)18-19(12(14)4)16-10(2)8-13(9-17-16)6-7-15(20)21/h6-9H,5H2,1-4H3,(H,20,21)/b7-6+.
What are the key properties of (E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80638044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).