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

C21H25N5O — CID 118682253

IUPAC2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCC(C)C(=O)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C21H25N5O/c1-13(2)21(27)26-18-4-6-20(26)16(8-18)12-25-19-5-3-14(7-15(19)11-24-25)17-9-22-23-10-17/h3,5,7,9-11,13,16,18,20H,4,6,8,12H2,1-2H3,(H,22,23)
InChIKeyJGWFBPLAVUTOQQ-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.46
Rot. Bonds4

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

2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (PubChem CID 118682253) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-methyl-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 Name2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
PubChem CID118682253
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCC(C)C(=O)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C21H25N5O/c1-13(2)21(27)26-18-4-6-20(26)16(8-18)12-25-19-5-3-14(7-15(19)11-24-25)17-9-22-23-10-17/h3,5,7,9-11,13,16,18,20H,4,6,8,12H2,1-2H3,(H,22,23)
InChIKeyJGWFBPLAVUTOQQ-UHFFFAOYSA-N
XLogP3.46
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-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 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (CID 118682253) is 2-methyl-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 2-methyl-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 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is CC(C)C(=O)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 2-methyl-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 JGWFBPLAVUTOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-13(2)21(27)26-18-4-6-20(26)16(8-18)12-25-19-5-3-14(7-15(19)11-24-25)17-9-22-23-10-17/h3,5,7,9-11,13,16,18,20H,4,6,8,12H2,1-2H3,(H,22,23).
What are the key properties of 2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
2-methyl-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 363.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-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 118682253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).