2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid

C27H32N4O5S — CID 118213470

IUPAC2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid
SMILESCCc1c(C(=O)N2CCOCC2)nn(-c2cccc(CN3CC(OC)C3)c2)c1-c1ccccc1S(=O)O
InChIInChI=1S/C27H32N4O5S/c1-3-22-25(27(32)30-11-13-36-14-12-30)28-31(26(22)23-9-4-5-10-24(23)37(33)34)20-8-6-7-19(15-20)16-29-17-21(18-29)35-2/h4-10,15,21H,3,11-14,16-18H2,1-2H3,(H,33,34)
InChIKeyZYHMPZPDXLXDHF-UHFFFAOYSA-N
MW524.64 g/mol
LogP2.99
Rot. Bonds8

About 2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid

2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid (PubChem CID 118213470) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid.

Molecular Properties

Compound Name2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid
PubChem CID118213470
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid
SMILESCCc1c(C(=O)N2CCOCC2)nn(-c2cccc(CN3CC(OC)C3)c2)c1-c1ccccc1S(=O)O
InChIInChI=1S/C27H32N4O5S/c1-3-22-25(27(32)30-11-13-36-14-12-30)28-31(26(22)23-9-4-5-10-24(23)37(33)34)20-8-6-7-19(15-20)16-29-17-21(18-29)35-2/h4-10,15,21H,3,11-14,16-18H2,1-2H3,(H,33,34)
InChIKeyZYHMPZPDXLXDHF-UHFFFAOYSA-N
XLogP2.99
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid?
The IUPAC name of 2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid (CID 118213470) is 2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid.
What is the SMILES notation for 2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid?
The canonical SMILES for 2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid is CCc1c(C(=O)N2CCOCC2)nn(-c2cccc(CN3CC(OC)C3)c2)c1-c1ccccc1S(=O)O.
What is the InChIKey of 2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid?
The InChIKey is ZYHMPZPDXLXDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-3-22-25(27(32)30-11-13-36-14-12-30)28-31(26(22)23-9-4-5-10-24(23)37(33)34)20-8-6-7-19(15-20)16-29-17-21(18-29)35-2/h4-10,15,21H,3,11-14,16-18H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid?
2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid has a molecular weight of 524.64 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-1-[3-[(3-methoxyazetidin-1-yl)methyl]phenyl]-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfinic acid is sourced from PubChem (CID 118213470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).