(E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C13H17N3O2 — CID 114411470

IUPAC(E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CC=CCC2)c1/C=C/C(=O)O
InChIInChI=1S/C13H17N3O2/c1-10-11(6-7-12(17)18)13(15(2)14-10)16-8-4-3-5-9-16/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18)/b7-6+
InChIKeyHIVOFIWXLAQVLT-VOTSOKGWSA-N
MW247.30 g/mol
LogP1.59
Rot. Bonds3

About (E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 114411470) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID114411470
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CC=CCC2)c1/C=C/C(=O)O
InChIInChI=1S/C13H17N3O2/c1-10-11(6-7-12(17)18)13(15(2)14-10)16-8-4-3-5-9-16/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18)/b7-6+
InChIKeyHIVOFIWXLAQVLT-VOTSOKGWSA-N
XLogP1.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 114411470) is (E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N2CC=CCC2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is HIVOFIWXLAQVLT-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10-11(6-7-12(17)18)13(15(2)14-10)16-8-4-3-5-9-16/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 114411470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).