3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C27H32N4O — CID 86292754

IUPAC3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)Cc1cc(CNC(=O)C2C3CN(Cc4ccccc4)CC32)nn1-c1ccccc1
InChIInChI=1S/C27H32N4O/c1-19(2)13-23-14-21(29-31(23)22-11-7-4-8-12-22)15-28-27(32)26-24-17-30(18-25(24)26)16-20-9-5-3-6-10-20/h3-12,14,19,24-26H,13,15-18H2,1-2H3,(H,28,32)
InChIKeyXSMGEMJWPJTAKN-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.07
Rot. Bonds8

About 3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 86292754) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID86292754
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)Cc1cc(CNC(=O)C2C3CN(Cc4ccccc4)CC32)nn1-c1ccccc1
InChIInChI=1S/C27H32N4O/c1-19(2)13-23-14-21(29-31(23)22-11-7-4-8-12-22)15-28-27(32)26-24-17-30(18-25(24)26)16-20-9-5-3-6-10-20/h3-12,14,19,24-26H,13,15-18H2,1-2H3,(H,28,32)
InChIKeyXSMGEMJWPJTAKN-UHFFFAOYSA-N
XLogP4.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of 3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 86292754) is 3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for 3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)Cc1cc(CNC(=O)C2C3CN(Cc4ccccc4)CC32)nn1-c1ccccc1.
What is the InChIKey of 3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is XSMGEMJWPJTAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c1-19(2)13-23-14-21(29-31(23)22-11-7-4-8-12-22)15-28-27(32)26-24-17-30(18-25(24)26)16-20-9-5-3-6-10-20/h3-12,14,19,24-26H,13,15-18H2,1-2H3,(H,28,32).
What are the key properties of 3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 86292754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).