1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol

C21H24ClN3O3 — CID 77439773

IUPAC1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol
SMILESOC1CN(CCCOc2nn(Cc3ccc(Cl)cc3)c3ccccc23)CC1O
InChIInChI=1S/C21H24ClN3O3/c22-16-8-6-15(7-9-16)12-25-18-5-2-1-4-17(18)21(23-25)28-11-3-10-24-13-19(26)20(27)14-24/h1-2,4-9,19-20,26-27H,3,10-14H2
InChIKeyYSFMPBAPEAVSAO-UHFFFAOYSA-N
MW401.89 g/mol
LogP2.54
Rot. Bonds7

About 1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol

1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol (PubChem CID 77439773) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol
PubChem CID77439773
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol
SMILESOC1CN(CCCOc2nn(Cc3ccc(Cl)cc3)c3ccccc23)CC1O
InChIInChI=1S/C21H24ClN3O3/c22-16-8-6-15(7-9-16)12-25-18-5-2-1-4-17(18)21(23-25)28-11-3-10-24-13-19(26)20(27)14-24/h1-2,4-9,19-20,26-27H,3,10-14H2
InChIKeyYSFMPBAPEAVSAO-UHFFFAOYSA-N
XLogP2.54
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol (CID 77439773) is 1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol is OC1CN(CCCOc2nn(Cc3ccc(Cl)cc3)c3ccccc23)CC1O.
What is the InChIKey of 1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol?
The InChIKey is YSFMPBAPEAVSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c22-16-8-6-15(7-9-16)12-25-18-5-2-1-4-17(18)21(23-25)28-11-3-10-24-13-19(26)20(27)14-24/h1-2,4-9,19-20,26-27H,3,10-14H2.
What are the key properties of 1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol?
1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol has a molecular weight of 401.89 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 77439773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).