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

C24H20N4O2 — CID 66678074

IUPAC3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid
SMILESCc1cccc(-c2nn3c(c2-c2ccnc4ccc(C=CC(=O)O)cc24)CCC3)n1
InChIInChI=1S/C24H20N4O2/c1-15-4-2-5-20(26-15)24-23(21-6-3-13-28(21)27-24)17-11-12-25-19-9-7-16(14-18(17)19)8-10-22(29)30/h2,4-5,7-12,14H,3,6,13H2,1H3,(H,29,30)
InChIKeyAKKGSZWSGFUTSR-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.51
Rot. Bonds4

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

3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid (PubChem CID 66678074) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid
PubChem CID66678074
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid
SMILESCc1cccc(-c2nn3c(c2-c2ccnc4ccc(C=CC(=O)O)cc24)CCC3)n1
InChIInChI=1S/C24H20N4O2/c1-15-4-2-5-20(26-15)24-23(21-6-3-13-28(21)27-24)17-11-12-25-19-9-7-16(14-18(17)19)8-10-22(29)30/h2,4-5,7-12,14H,3,6,13H2,1H3,(H,29,30)
InChIKeyAKKGSZWSGFUTSR-UHFFFAOYSA-N
XLogP4.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid (CID 66678074) is 3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid is Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C=CC(=O)O)cc24)CCC3)n1.
What is the InChIKey of 3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid?
The InChIKey is AKKGSZWSGFUTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-15-4-2-5-20(26-15)24-23(21-6-3-13-28(21)27-24)17-11-12-25-19-9-7-16(14-18(17)19)8-10-22(29)30/h2,4-5,7-12,14H,3,6,13H2,1H3,(H,29,30).
What are the key properties of 3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid?
3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid has a molecular weight of 396.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 66678074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).