(3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid

C27H23Cl2N3O6S — CID 139996731

IUPAC(3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid
SMILESC[C@]12C(=O)N(c3ccccc3)N=C1CCN(S(=O)(=O)c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]2C(=O)O
InChIInChI=1S/C27H23Cl2N3O6S/c1-27-23(30-32(26(27)35)19-5-3-2-4-6-19)13-14-31(24(27)25(33)34)39(36,37)21-11-9-20(10-12-21)38-16-17-7-8-18(28)15-22(17)29/h2-12,15,24H,13-14,16H2,1H3,(H,33,34)/t24-,27-/m0/s1
InChIKeyQOSJVPGKSMAPJX-IGKIAQTJSA-N
MW588.47 g/mol
LogP4.83
Rot. Bonds7

About (3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid

(3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid (PubChem CID 139996731) has the molecular formula C27H23Cl2N3O6S and a molecular weight of 588.47 g/mol. Its IUPAC name is (3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid
PubChem CID139996731
Molecular FormulaC27H23Cl2N3O6S
Molecular Weight588.47 g/mol
Exact Mass587.07
IUPAC Name(3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid
SMILESC[C@]12C(=O)N(c3ccccc3)N=C1CCN(S(=O)(=O)c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]2C(=O)O
InChIInChI=1S/C27H23Cl2N3O6S/c1-27-23(30-32(26(27)35)19-5-3-2-4-6-19)13-14-31(24(27)25(33)34)39(36,37)21-11-9-20(10-12-21)38-16-17-7-8-18(28)15-22(17)29/h2-12,15,24H,13-14,16H2,1H3,(H,33,34)/t24-,27-/m0/s1
InChIKeyQOSJVPGKSMAPJX-IGKIAQTJSA-N
XLogP4.83
TPSA116.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid?
The IUPAC name of (3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid (CID 139996731) is (3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid.
What is the SMILES notation for (3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid?
The canonical SMILES for (3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid is C[C@]12C(=O)N(c3ccccc3)N=C1CCN(S(=O)(=O)c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]2C(=O)O.
What is the InChIKey of (3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid?
The InChIKey is QOSJVPGKSMAPJX-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H23Cl2N3O6S/c1-27-23(30-32(26(27)35)19-5-3-2-4-6-19)13-14-31(24(27)25(33)34)39(36,37)21-11-9-20(10-12-21)38-16-17-7-8-18(28)15-22(17)29/h2-12,15,24H,13-14,16H2,1H3,(H,33,34)/t24-,27-/m0/s1.
What are the key properties of (3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid?
(3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid has a molecular weight of 588.47 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 139996731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).