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

C24H30ClN3O — CID 7929420

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30ClN3O/c1-15-21(22(25)28(27-15)14-17-6-4-3-5-7-17)23(29)26-16(2)24-11-18-8-19(12-24)10-20(9-18)13-24/h3-7,16,18-20H,8-14H2,1-2H3,(H,26,29)/t16-,18?,19?,20?,24?/m1/s1
InChIKeyCEEZFBIMZZERKN-SGGRRFJASA-N
MW411.98 g/mol
LogP5.23
Rot. Bonds5

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

N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide (PubChem CID 7929420) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
PubChem CID7929420
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30ClN3O/c1-15-21(22(25)28(27-15)14-17-6-4-3-5-7-17)23(29)26-16(2)24-11-18-8-19(12-24)10-20(9-18)13-24/h3-7,16,18-20H,8-14H2,1-2H3,(H,26,29)/t16-,18?,19?,20?,24?/m1/s1
InChIKeyCEEZFBIMZZERKN-SGGRRFJASA-N
XLogP5.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 26212147
N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide
CID 26260510
N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 5030237
1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide
CID 31109395
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-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
1-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
CID 78800646
1-benzyl-5-chloro-N-(3-hydroxy-4-methylpentyl)-3-methylpyrazole-4-carboxamide
CID 111461585
1-benzyl-5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylpyrazole-4-carboxamide
CID 30480679
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 41102378
5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide
CID 55594299
1-benzyl-5-chloro-N-(1-ethylpiperidin-4-yl)-3-methylpyrazole-4-carboxamide
CID 30768138

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide (CID 7929420) is N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
The InChIKey is CEEZFBIMZZERKN-SGGRRFJASA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-15-21(22(25)28(27-15)14-17-6-4-3-5-7-17)23(29)26-16(2)24-11-18-8-19(12-24)10-20(9-18)13-24/h3-7,16,18-20H,8-14H2,1-2H3,(H,26,29)/t16-,18?,19?,20?,24?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide?
N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide has a molecular weight of 411.98 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 7929420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).