N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

C23H28ClN3O — CID 5237780

IUPACN-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28ClN3O/c1-14-21(15(2)27(26-14)13-19-5-3-4-6-20(19)24)22(28)25-23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,16-18H,7-13H2,1-2H3,(H,25,28)
InChIKeyXSUCAPDJSGHQQE-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.90
Rot. Bonds4

About N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 5237780) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID5237780
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC NameN-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28ClN3O/c1-14-21(15(2)27(26-14)13-19-5-3-4-6-20(19)24)22(28)25-23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,16-18H,7-13H2,1-2H3,(H,25,28)
InChIKeyXSUCAPDJSGHQQE-UHFFFAOYSA-N
XLogP4.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide
CID 29204279
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
N-(1-amino-1-oxopropan-2-yl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 134045694
1-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3,5-dimethylpyrazole-4-carboxamide
CID 112792809

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (CID 5237780) is N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is XSUCAPDJSGHQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-14-21(15(2)27(26-14)13-19-5-3-4-6-20(19)24)22(28)25-23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,16-18H,7-13H2,1-2H3,(H,25,28).
What are the key properties of N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 397.95 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 5237780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).