(E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid

C21H18N6O2 — CID 138539572

IUPAC(E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid
SMILESCc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(=O)O)CCC3)n1
InChIInChI=1S/C21H18N6O2/c1-13-4-2-5-15(24-13)21-20(17-6-3-11-26(17)25-21)14-7-9-18-22-12-23-27(18)16(14)8-10-19(28)29/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,28,29)/b10-8+
InChIKeyAJIXCCAXQSYHEJ-CSKARUKUSA-N
MW386.42 g/mol
LogP3.01
Rot. Bonds4

About (E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid

(E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid (PubChem CID 138539572) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is (E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid
PubChem CID138539572
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name(E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid
SMILESCc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(=O)O)CCC3)n1
InChIInChI=1S/C21H18N6O2/c1-13-4-2-5-15(24-13)21-20(17-6-3-11-26(17)25-21)14-7-9-18-22-12-23-27(18)16(14)8-10-19(28)29/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,28,29)/b10-8+
InChIKeyAJIXCCAXQSYHEJ-CSKARUKUSA-N
XLogP3.01
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid (CID 138539572) is (E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid is Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(=O)O)CCC3)n1.
What is the InChIKey of (E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid?
The InChIKey is AJIXCCAXQSYHEJ-CSKARUKUSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-13-4-2-5-15(24-13)21-20(17-6-3-11-26(17)25-21)14-7-9-18-22-12-23-27(18)16(14)8-10-19(28)29/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,28,29)/b10-8+.
What are the key properties of (E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid?
(E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 386.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 138539572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).