3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

C26H26ClN5O — CID 118682235

IUPAC3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C26H26ClN5O/c27-22-5-1-17(2-6-22)3-10-26(33)32-23-7-9-25(32)20(12-23)16-31-24-8-4-18(11-19(24)15-30-31)21-13-28-29-14-21/h1-2,4-6,8,11,13-15,20,23,25H,3,7,9-10,12,16H2,(H,28,29)
InChIKeyCOMJLDNSDRDDMQ-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.09
Rot. Bonds6

About 3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (PubChem CID 118682235) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
PubChem CID118682235
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C26H26ClN5O/c27-22-5-1-17(2-6-22)3-10-26(33)32-23-7-9-25(32)20(12-23)16-31-24-8-4-18(11-19(24)15-30-31)21-13-28-29-14-21/h1-2,4-6,8,11,13-15,20,23,25H,3,7,9-10,12,16H2,(H,28,29)
InChIKeyCOMJLDNSDRDDMQ-UHFFFAOYSA-N
XLogP5.09
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (CID 118682235) is 3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The InChIKey is COMJLDNSDRDDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c27-22-5-1-17(2-6-22)3-10-26(33)32-23-7-9-25(32)20(12-23)16-31-24-8-4-18(11-19(24)15-30-31)21-13-28-29-14-21/h1-2,4-6,8,11,13-15,20,23,25H,3,7,9-10,12,16H2,(H,28,29).
What are the key properties of 3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one has a molecular weight of 459.98 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is sourced from PubChem (CID 118682235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).