(E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid

C22H17ClN4O2 — CID 87726275

IUPAC(E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
SMILESCCn1ncc2c(-c3ccnc(Cl)c3)c(/C=C/C(=O)O)c(-c3ccccc3)nc21
InChIInChI=1S/C22H17ClN4O2/c1-2-27-22-17(13-25-27)20(15-10-11-24-18(23)12-15)16(8-9-19(28)29)21(26-22)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,28,29)/b9-8+
InChIKeyFXMSARQIKOVYEP-CMDGGOBGSA-N
MW404.86 g/mol
LogP4.93
Rot. Bonds5

About (E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid

(E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 87726275) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is (E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
PubChem CID87726275
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name(E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
SMILESCCn1ncc2c(-c3ccnc(Cl)c3)c(/C=C/C(=O)O)c(-c3ccccc3)nc21
InChIInChI=1S/C22H17ClN4O2/c1-2-27-22-17(13-25-27)20(15-10-11-24-18(23)12-15)16(8-9-19(28)29)21(26-22)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,28,29)/b9-8+
InChIKeyFXMSARQIKOVYEP-CMDGGOBGSA-N
XLogP4.93
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid (CID 87726275) is (E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid is CCn1ncc2c(-c3ccnc(Cl)c3)c(/C=C/C(=O)O)c(-c3ccccc3)nc21.
What is the InChIKey of (E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The InChIKey is FXMSARQIKOVYEP-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c1-2-27-22-17(13-25-27)20(15-10-11-24-18(23)12-15)16(8-9-19(28)29)21(26-22)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,28,29)/b9-8+.
What are the key properties of (E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
(E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 404.86 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 87726275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).