N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide

C16H22IN3O — CID 4147208

IUPACN-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(C(=O)c1c(I)cnn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22IN3O/c1-19(15(21)14-13(17)9-18-20(14)2)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,3-8H2,1-2H3
InChIKeyKQRFVIOPULCBNM-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.07
Rot. Bonds2

About N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide

N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 4147208) has the molecular formula C16H22IN3O and a molecular weight of 399.28 g/mol. Its IUPAC name is N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide
PubChem CID4147208
Molecular FormulaC16H22IN3O
Molecular Weight399.28 g/mol
Exact Mass399.08
IUPAC NameN-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(C(=O)c1c(I)cnn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22IN3O/c1-19(15(21)14-13(17)9-18-20(14)2)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,3-8H2,1-2H3
InChIKeyKQRFVIOPULCBNM-UHFFFAOYSA-N
XLogP3.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-N,1,5-trimethylpyrazole-3-carboxamide
CID 19278988
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 4768148
N-(1-adamantyl)-N-methylpyridine-4-carboxamide
CID 17384437
N-(1-adamantyl)-N-methylpyridine-3-carboxamide
CID 2971348
4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19405980
N-(1-adamantyl)-4-amino-1-methylpyrazole-5-carboxamide
CID 65355510
4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
CID 19496253
ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19278155
N-(1-adamantyl)-5-cyclopropyl-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4768048
N-cyclopentyl-4-iodo-1-methylpyrazole-5-carboxamide
CID 903286
N-(1-adamantyl)-4-methoxy-N-methylbenzamide
CID 9429784
N-(1-adamantyl)-1-ethyl-N,3,5-trimethylpyrazole-4-carboxamide
CID 19477984

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide (CID 4147208) is N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide is CN(C(=O)c1c(I)cnn1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is KQRFVIOPULCBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN3O/c1-19(15(21)14-13(17)9-18-20(14)2)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,3-8H2,1-2H3.
What are the key properties of N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 399.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 4147208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).