N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide

C26H34ClN3O — CID 21064883

IUPACN-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nn(CCCCCCl)c1-c1ccccc1
InChIInChI=1S/C26H34ClN3O/c1-17-23(26(31)28-24-21-13-18-12-19(15-21)16-22(24)14-18)29-30(11-7-3-6-10-27)25(17)20-8-4-2-5-9-20/h2,4-5,8-9,18-19,21-22,24H,3,6-7,10-16H2,1H3,(H,28,31)
InChIKeyIPANGIICZPFGQJ-UHFFFAOYSA-N
MW440.03 g/mol
LogP5.82
Rot. Bonds8

About N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide

N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide (PubChem CID 21064883) has the molecular formula C26H34ClN3O and a molecular weight of 440.03 g/mol. Its IUPAC name is N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide
PubChem CID21064883
Molecular FormulaC26H34ClN3O
Molecular Weight440.03 g/mol
Exact Mass439.24
IUPAC NameN-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nn(CCCCCCl)c1-c1ccccc1
InChIInChI=1S/C26H34ClN3O/c1-17-23(26(31)28-24-21-13-18-12-19(15-21)16-22(24)14-18)29-30(11-7-3-6-10-27)25(17)20-8-4-2-5-9-20/h2,4-5,8-9,18-19,21-22,24H,3,6-7,10-16H2,1H3,(H,28,31)
InChIKeyIPANGIICZPFGQJ-UHFFFAOYSA-N
XLogP5.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 55.82
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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Related Compounds

N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 11518087
N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide
CID 11546071
6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate
CID 121249269
N-(2-adamantyl)-1-[7-(hydroxyamino)-7-oxoheptyl]indazole-3-carboxamide
CID 147511627
N-(2-adamantyl)-4-phenylbenzamide
CID 3608392
N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide
CID 21064877
N-(2-adamantyl)isoquinoline-1-carboxamide
CID 59799646
1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-(3-phenyldiazenylphenyl)pyrazole-3-carboxamide
CID 166633107
N-(2-adamantyl)isoquinoline-1-carboxamide;hydrochloride
CID 162309751
N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 78884030
N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
CID 166948771
N-(2-adamantyl)-1-phenylimidazole-4-carboxamide
CID 58695734

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide (CID 21064883) is N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide is Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nn(CCCCCCl)c1-c1ccccc1.
What is the InChIKey of N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide?
The InChIKey is IPANGIICZPFGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O/c1-17-23(26(31)28-24-21-13-18-12-19(15-21)16-22(24)14-18)29-30(11-7-3-6-10-27)25(17)20-8-4-2-5-9-20/h2,4-5,8-9,18-19,21-22,24H,3,6-7,10-16H2,1H3,(H,28,31).
What are the key properties of N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide?
N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide has a molecular weight of 440.03 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 21064883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).