N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine

C24H26FN3 — CID 66919606

IUPACN-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)CCNCc1ccccc1
InChIInChI=1S/C24H26FN3/c1-18-14-23-20(17-27-28(23)22-10-8-21(25)9-11-22)15-24(18,2)12-13-26-16-19-6-4-3-5-7-19/h3-11,14,17,26H,12-13,15-16H2,1-2H3
InChIKeyWQMKEWJCXJRCLU-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.16
Rot. Bonds6

About N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine

N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine (PubChem CID 66919606) has the molecular formula C24H26FN3 and a molecular weight of 375.49 g/mol. Its IUPAC name is N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine
PubChem CID66919606
Molecular FormulaC24H26FN3
Molecular Weight375.49 g/mol
Exact Mass375.21
IUPAC NameN-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)CCNCc1ccccc1
InChIInChI=1S/C24H26FN3/c1-18-14-23-20(17-27-28(23)22-10-8-21(25)9-11-22)15-24(18,2)12-13-26-16-19-6-4-3-5-7-19/h3-11,14,17,26H,12-13,15-16H2,1-2H3
InChIKeyWQMKEWJCXJRCLU-UHFFFAOYSA-N
XLogP5.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine?
The IUPAC name of N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine (CID 66919606) is N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine is CC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)CCNCc1ccccc1.
What is the InChIKey of N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine?
The InChIKey is WQMKEWJCXJRCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3/c1-18-14-23-20(17-27-28(23)22-10-8-21(25)9-11-22)15-24(18,2)12-13-26-16-19-6-4-3-5-7-19/h3-11,14,17,26H,12-13,15-16H2,1-2H3.
What are the key properties of N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine?
N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine has a molecular weight of 375.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanamine is sourced from PubChem (CID 66919606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).