(E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid

C16H13N3O2 — CID 162352562

IUPAC(E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid
SMILESCn1ncc2cc(-c3cnccc3/C=C/C(=O)O)ccc21
InChIInChI=1S/C16H13N3O2/c1-19-15-4-2-12(8-13(15)9-18-19)14-10-17-7-6-11(14)3-5-16(20)21/h2-10H,1H3,(H,20,21)/b5-3+
InChIKeyUVHZDDTZCCTIMG-HWKANZROSA-N
MW279.30 g/mol
LogP2.73
Rot. Bonds3

About (E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid

(E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid (PubChem CID 162352562) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is (E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid
PubChem CID162352562
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name(E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid
SMILESCn1ncc2cc(-c3cnccc3/C=C/C(=O)O)ccc21
InChIInChI=1S/C16H13N3O2/c1-19-15-4-2-12(8-13(15)9-18-19)14-10-17-7-6-11(14)3-5-16(20)21/h2-10H,1H3,(H,20,21)/b5-3+
InChIKeyUVHZDDTZCCTIMG-HWKANZROSA-N
XLogP2.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.73
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-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid (CID 162352562) is (E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid is Cn1ncc2cc(-c3cnccc3/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is UVHZDDTZCCTIMG-HWKANZROSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-19-15-4-2-12(8-13(15)9-18-19)14-10-17-7-6-11(14)3-5-16(20)21/h2-10H,1H3,(H,20,21)/b5-3+.
What are the key properties of (E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid?
(E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid has a molecular weight of 279.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 162352562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).