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

C24H29N5O — CID 118682247

IUPACcyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(C1CCCCC1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C24H29N5O/c30-24(16-4-2-1-3-5-16)29-21-7-9-23(29)19(11-21)15-28-22-8-6-17(10-18(22)14-27-28)20-12-25-26-13-20/h6,8,10,12-14,16,19,21,23H,1-5,7,9,11,15H2,(H,25,26)
InChIKeyNZXMMHFHCBWOGR-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.39
Rot. Bonds4

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

cyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118682247) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is cyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID118682247
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Namecyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(C1CCCCC1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C24H29N5O/c30-24(16-4-2-1-3-5-16)29-21-7-9-23(29)19(11-21)15-28-22-8-6-17(10-18(22)14-27-28)20-12-25-26-13-20/h6,8,10,12-14,16,19,21,23H,1-5,7,9,11,15H2,(H,25,26)
InChIKeyNZXMMHFHCBWOGR-UHFFFAOYSA-N
XLogP4.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of cyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118682247) is cyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for cyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for cyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(C1CCCCC1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of cyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is NZXMMHFHCBWOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c30-24(16-4-2-1-3-5-16)29-21-7-9-23(29)19(11-21)15-28-22-8-6-17(10-18(22)14-27-28)20-12-25-26-13-20/h6,8,10,12-14,16,19,21,23H,1-5,7,9,11,15H2,(H,25,26).
What are the key properties of cyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
cyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 403.53 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118682247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).