N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide

C24H30ClN3O — CID 26212147

IUPACN-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30ClN3O/c1-16-21(22(25)28(27-16)15-17-5-3-2-4-6-17)23(29)26-8-7-24-12-18-9-19(13-24)11-20(10-18)14-24/h2-6,18-20H,7-15H2,1H3,(H,26,29)
InChIKeyMSWNNYXQVLPTMD-UHFFFAOYSA-N
MW411.98 g/mol
LogP5.23
Rot. Bonds6

About N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide

N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide (PubChem CID 26212147) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
PubChem CID26212147
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC NameN-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30ClN3O/c1-16-21(22(25)28(27-16)15-17-5-3-2-4-6-17)23(29)26-8-7-24-12-18-9-19(13-24)11-20(10-18)14-24/h2-6,18-20H,7-15H2,1H3,(H,26,29)
InChIKeyMSWNNYXQVLPTMD-UHFFFAOYSA-N
XLogP5.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide
CID 26260510
1-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
CID 78800646
N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 7929420
1-benzyl-5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylpyrazole-4-carboxamide
CID 30480679
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
1-benzyl-5-chloro-N-(3-hydroxy-4-methylpentyl)-3-methylpyrazole-4-carboxamide
CID 111461585
1-benzyl-5-chloro-N-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
1-benzyl-5-chloro-N-(1-ethylpiperidin-4-yl)-3-methylpyrazole-4-carboxamide
CID 30768138
5-chloro-1-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78839556
1-benzyl-5-chloro-3-methyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]pyrazole-4-carboxamide
CID 9227721
1-benzyl-5-chloro-N,N-diethyl-3-methylpyrazole-4-carboxamide
CID 78777237
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide (CID 26212147) is N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
The InChIKey is MSWNNYXQVLPTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-16-21(22(25)28(27-16)15-17-5-3-2-4-6-17)23(29)26-8-7-24-12-18-9-19(13-24)11-20(10-18)14-24/h2-6,18-20H,7-15H2,1H3,(H,26,29).
What are the key properties of N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide has a molecular weight of 411.98 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 26212147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).