2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

C25H25N5O — CID 118674488

IUPAC2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESO=C(Cc1ccccc1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C25H25N5O/c31-25(10-17-4-2-1-3-5-17)30-22-7-9-24(30)20(12-22)16-29-23-8-6-18(11-19(23)15-28-29)21-13-26-27-14-21/h1-6,8,11,13-15,20,22,24H,7,9-10,12,16H2,(H,26,27)
InChIKeyBQLCVHSECMKNOW-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.05
Rot. Bonds5

About 2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (PubChem CID 118674488) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
PubChem CID118674488
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESO=C(Cc1ccccc1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C25H25N5O/c31-25(10-17-4-2-1-3-5-17)30-22-7-9-24(30)20(12-22)16-29-23-8-6-18(11-19(23)15-28-29)21-13-26-27-14-21/h1-6,8,11,13-15,20,22,24H,7,9-10,12,16H2,(H,26,27)
InChIKeyBQLCVHSECMKNOW-UHFFFAOYSA-N
XLogP4.05
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The IUPAC name of 2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (CID 118674488) is 2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is O=C(Cc1ccccc1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The InChIKey is BQLCVHSECMKNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c31-25(10-17-4-2-1-3-5-17)30-22-7-9-24(30)20(12-22)16-29-23-8-6-18(11-19(23)15-28-29)21-13-26-27-14-21/h1-6,8,11,13-15,20,22,24H,7,9-10,12,16H2,(H,26,27).
What are the key properties of 2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone has a molecular weight of 411.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is sourced from PubChem (CID 118674488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).