2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid

C26H24N4O3 — CID 15522349

IUPAC2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid
SMILESO=C(O)CC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCCC1
InChIInChI=1S/C26H24N4O3/c31-23-15-14-20(27-30(23)21-12-6-2-5-11-19(21)17-24(32)33)25-22-13-7-8-16-29(22)28-26(25)18-9-3-1-4-10-18/h1,3-4,7-10,13-16H,2,5-6,11-12,17H2,(H,32,33)
InChIKeyFYVRWMAVMDCLPI-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.87
Rot. Bonds5

About 2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid

2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid (PubChem CID 15522349) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid
PubChem CID15522349
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid
SMILESO=C(O)CC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCCC1
InChIInChI=1S/C26H24N4O3/c31-23-15-14-20(27-30(23)21-12-6-2-5-11-19(21)17-24(32)33)25-22-13-7-8-16-29(22)28-26(25)18-9-3-1-4-10-18/h1,3-4,7-10,13-16H,2,5-6,11-12,17H2,(H,32,33)
InChIKeyFYVRWMAVMDCLPI-UHFFFAOYSA-N
XLogP4.87
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid?
The IUPAC name of 2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid (CID 15522349) is 2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid?
The canonical SMILES for 2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid is O=C(O)CC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCCC1.
What is the InChIKey of 2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid?
The InChIKey is FYVRWMAVMDCLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-23-15-14-20(27-30(23)21-12-6-2-5-11-19(21)17-24(32)33)25-22-13-7-8-16-29(22)28-26(25)18-9-3-1-4-10-18/h1,3-4,7-10,13-16H,2,5-6,11-12,17H2,(H,32,33).
What are the key properties of 2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid?
2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid has a molecular weight of 440.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid is sourced from PubChem (CID 15522349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).