N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C27H34ClN3O — CID 71051111

IUPACN-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1cc(Cl)ccc1-n1nc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c2c1CCCC2
InChIInChI=1S/C27H34ClN3O/c1-16-9-21(28)7-8-23(16)31-24-6-4-3-5-22(24)25(30-31)26(32)29-17(2)27-13-18-10-19(14-27)12-20(11-18)15-27/h7-9,17-20H,3-6,10-15H2,1-2H3,(H,29,32)
InChIKeyHIOSFDLPUZLJEI-UHFFFAOYSA-N
MW452.04 g/mol
LogP6.05
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 71051111) has the molecular formula C27H34ClN3O and a molecular weight of 452.04 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID71051111
Molecular FormulaC27H34ClN3O
Molecular Weight452.04 g/mol
Exact Mass451.24
IUPAC NameN-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1cc(Cl)ccc1-n1nc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c2c1CCCC2
InChIInChI=1S/C27H34ClN3O/c1-16-9-21(28)7-8-23(16)31-24-6-4-3-5-22(24)25(30-31)26(32)29-17(2)27-13-18-10-19(14-27)12-20(11-18)15-27/h7-9,17-20H,3-6,10-15H2,1-2H3,(H,29,32)
InChIKeyHIOSFDLPUZLJEI-UHFFFAOYSA-N
XLogP6.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.04
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 71051111) is N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is Cc1cc(Cl)ccc1-n1nc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c2c1CCCC2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is HIOSFDLPUZLJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O/c1-16-9-21(28)7-8-23(16)31-24-6-4-3-5-22(24)25(30-31)26(32)29-17(2)27-13-18-10-19(14-27)12-20(11-18)15-27/h7-9,17-20H,3-6,10-15H2,1-2H3,(H,29,32).
What are the key properties of N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 452.04 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-1-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 71051111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).