N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide

C25H32ClN3O — CID 21064877

IUPACN-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)n(CCCCCCl)n1
InChIInChI=1S/C25H32ClN3O/c26-9-5-2-6-10-29-23(21-7-3-1-4-8-21)14-22(28-29)24(30)27-25-15-18-11-19(16-25)13-20(12-18)17-25/h1,3-4,7-8,14,18-20H,2,5-6,9-13,15-17H2,(H,27,30)
InChIKeySHZDMBXDTYUQFC-UHFFFAOYSA-N
MW426.00 g/mol
LogP5.66
Rot. Bonds8

About N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide

N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide (PubChem CID 21064877) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide
PubChem CID21064877
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC NameN-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)n(CCCCCCl)n1
InChIInChI=1S/C25H32ClN3O/c26-9-5-2-6-10-29-23(21-7-3-1-4-8-21)14-22(28-29)24(30)27-25-15-18-11-19(16-25)13-20(12-18)17-25/h1,3-4,7-8,14,18-20H,2,5-6,9-13,15-17H2,(H,27,30)
InChIKeySHZDMBXDTYUQFC-UHFFFAOYSA-N
XLogP5.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide (CID 21064877) is N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)n(CCCCCCl)n1.
What is the InChIKey of N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide?
The InChIKey is SHZDMBXDTYUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O/c26-9-5-2-6-10-29-23(21-7-3-1-4-8-21)14-22(28-29)24(30)27-25-15-18-11-19(16-25)13-20(12-18)17-25/h1,3-4,7-8,14,18-20H,2,5-6,9-13,15-17H2,(H,27,30).
What are the key properties of N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide?
N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide has a molecular weight of 426.00 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 21064877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).