1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C25H33N3O — CID 11661120

IUPAC1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C25H33N3O/c1-24(2)18-13-14-25(3,15-18)23(24)26-22(29)21-19-11-7-8-12-20(19)28(27-21)16-17-9-5-4-6-10-17/h4-6,9-10,18,23H,7-8,11-16H2,1-3H3,(H,26,29)
InChIKeySRGXAYKGAWODED-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.75
Rot. Bonds4

About 1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 11661120) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID11661120
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C25H33N3O/c1-24(2)18-13-14-25(3,15-18)23(24)26-22(29)21-19-11-7-8-12-20(19)28(27-21)16-17-9-5-4-6-10-17/h4-6,9-10,18,23H,7-8,11-16H2,1-3H3,(H,26,29)
InChIKeySRGXAYKGAWODED-UHFFFAOYSA-N
XLogP4.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 11661120) is 1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CC12CCC(C1)C(C)(C)C2NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2.
What is the InChIKey of 1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is SRGXAYKGAWODED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-24(2)18-13-14-25(3,15-18)23(24)26-22(29)21-19-11-7-8-12-20(19)28(27-21)16-17-9-5-4-6-10-17/h4-6,9-10,18,23H,7-8,11-16H2,1-3H3,(H,26,29).
What are the key properties of 1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 391.56 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 11661120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).