1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole

C23H25N3O4S — CID 66782900

IUPAC1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole
SMILESCOC(=O)CCn1ncc2c1CCCC2N(c1ccc(-c2ccccc2)cc1)S(=O)O
InChIInChI=1S/C23H25N3O4S/c1-30-23(27)14-15-25-21-8-5-9-22(20(21)16-24-25)26(31(28)29)19-12-10-18(11-13-19)17-6-3-2-4-7-17/h2-4,6-7,10-13,16,22H,5,8-9,14-15H2,1H3,(H,28,29)
InChIKeyAQRPJBFJHUKYJN-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.13
Rot. Bonds7

About 1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole

1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole (PubChem CID 66782900) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole
PubChem CID66782900
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole
SMILESCOC(=O)CCn1ncc2c1CCCC2N(c1ccc(-c2ccccc2)cc1)S(=O)O
InChIInChI=1S/C23H25N3O4S/c1-30-23(27)14-15-25-21-8-5-9-22(20(21)16-24-25)26(31(28)29)19-12-10-18(11-13-19)17-6-3-2-4-7-17/h2-4,6-7,10-13,16,22H,5,8-9,14-15H2,1H3,(H,28,29)
InChIKeyAQRPJBFJHUKYJN-UHFFFAOYSA-N
XLogP4.13
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole (CID 66782900) is 1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole is COC(=O)CCn1ncc2c1CCCC2N(c1ccc(-c2ccccc2)cc1)S(=O)O.
What is the InChIKey of 1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole?
The InChIKey is AQRPJBFJHUKYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-30-23(27)14-15-25-21-8-5-9-22(20(21)16-24-25)26(31(28)29)19-12-10-18(11-13-19)17-6-3-2-4-7-17/h2-4,6-7,10-13,16,22H,5,8-9,14-15H2,1H3,(H,28,29).
What are the key properties of 1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole?
1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole has a molecular weight of 439.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 66782900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).