N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C30H33Cl3N4O — CID 162699793

IUPACN-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCN(C)C2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H33Cl3N4O/c1-17-27(30(38)34-9-10-36(2)29-21-12-18-11-19(14-21)15-22(29)13-18)35-37(26-8-7-24(32)16-25(26)33)28(17)20-3-5-23(31)6-4-20/h3-8,16,18-19,21-22,29H,9-15H2,1-2H3,(H,34,38)
InChIKeyWSXSYNVYGRNMGS-UHFFFAOYSA-N
MW571.98 g/mol
LogP7.29
Rot. Bonds7

About N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 162699793) has the molecular formula C30H33Cl3N4O and a molecular weight of 571.98 g/mol. Its IUPAC name is N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID162699793
Molecular FormulaC30H33Cl3N4O
Molecular Weight571.98 g/mol
Exact Mass570.17
IUPAC NameN-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCN(C)C2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H33Cl3N4O/c1-17-27(30(38)34-9-10-36(2)29-21-12-18-11-19(14-21)15-22(29)13-18)35-37(26-8-7-24(32)16-25(26)33)28(17)20-3-5-23(31)6-4-20/h3-8,16,18-19,21-22,29H,9-15H2,1-2H3,(H,34,38)
InChIKeyWSXSYNVYGRNMGS-UHFFFAOYSA-N
XLogP7.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 162699793) is N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCN(C)C2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is WSXSYNVYGRNMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl3N4O/c1-17-27(30(38)34-9-10-36(2)29-21-12-18-11-19(14-21)15-22(29)13-18)35-37(26-8-7-24(32)16-25(26)33)28(17)20-3-5-23(31)6-4-20/h3-8,16,18-19,21-22,29H,9-15H2,1-2H3,(H,34,38).
What are the key properties of N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 571.98 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162699793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).