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

C25H24N4O3 — CID 15522353

IUPAC2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid
SMILESO=C(O)C[C@@H]1CCCC[C@H]1n1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIInChI=1S/C25H24N4O3/c30-22-14-13-19(26-29(22)20-11-5-4-10-18(20)16-23(31)32)24-21-12-6-7-15-28(21)27-25(24)17-8-2-1-3-9-17/h1-3,6-9,12-15,18,20H,4-5,10-11,16H2,(H,31,32)/t18-,20+/m0/s1
InChIKeyKWPKVWUWXHGMDP-AZUAARDMSA-N
MW428.49 g/mol
LogP4.43
Rot. Bonds5

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

2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid (PubChem CID 15522353) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid
PubChem CID15522353
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid
SMILESO=C(O)C[C@@H]1CCCC[C@H]1n1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIInChI=1S/C25H24N4O3/c30-22-14-13-19(26-29(22)20-11-5-4-10-18(20)16-23(31)32)24-21-12-6-7-15-28(21)27-25(24)17-8-2-1-3-9-17/h1-3,6-9,12-15,18,20H,4-5,10-11,16H2,(H,31,32)/t18-,20+/m0/s1
InChIKeyKWPKVWUWXHGMDP-AZUAARDMSA-N
XLogP4.43
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid (CID 15522353) is 2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid is O=C(O)C[C@@H]1CCCC[C@H]1n1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O.
What is the InChIKey of 2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid?
The InChIKey is KWPKVWUWXHGMDP-AZUAARDMSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-22-14-13-19(26-29(22)20-11-5-4-10-18(20)16-23(31)32)24-21-12-6-7-15-28(21)27-25(24)17-8-2-1-3-9-17/h1-3,6-9,12-15,18,20H,4-5,10-11,16H2,(H,31,32)/t18-,20+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid?
2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid has a molecular weight of 428.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 15522353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).