N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide

C24H30ClN3O — CID 11546071

IUPACN-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nn(C(C)C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O/c1-13(2)28-23(17-4-6-20(25)7-5-17)14(3)21(27-28)24(29)26-22-18-9-15-8-16(11-18)12-19(22)10-15/h4-7,13,15-16,18-19,22H,8-12H2,1-3H3,(H,26,29)
InChIKeyQWERBAQMKUCVLO-UHFFFAOYSA-N
MW411.98 g/mol
LogP5.65
Rot. Bonds4

About N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide

N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide (PubChem CID 11546071) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide
PubChem CID11546071
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC NameN-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nn(C(C)C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O/c1-13(2)28-23(17-4-6-20(25)7-5-17)14(3)21(27-28)24(29)26-22-18-9-15-8-16(11-18)12-19(22)10-15/h4-7,13,15-16,18-19,22H,8-12H2,1-3H3,(H,26,29)
InChIKeyQWERBAQMKUCVLO-UHFFFAOYSA-N
XLogP5.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide (CID 11546071) is N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide is Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nn(C(C)C)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is QWERBAQMKUCVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-13(2)28-23(17-4-6-20(25)7-5-17)14(3)21(27-28)24(29)26-22-18-9-15-8-16(11-18)12-19(22)10-15/h4-7,13,15-16,18-19,22H,8-12H2,1-3H3,(H,26,29).
What are the key properties of N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide?
N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 411.98 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 11546071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).